Deschloro 12-epi-fischerindole W nitrile
| Internal ID | e8ac1713-be0c-4200-95be-6d4ea4e9653a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | (1R,2S)-2-ethenyl-2,6-dimethyl-1,3,4,7-tetrahydrobenzo[c]carbazole-1-carbonitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20N2/c1-4-21(3)10-9-14-11-13(2)20-19(18(14)16(21)12-22)15-7-5-6-8-17(15)23-20/h4-8,11,16,23H,1,9-10H2,2-3H3/t16-,21+/m0/s1 |
| InChI Key | XJIAYNBCTIRYJS-HRAATJIYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H20N2 |
| Molecular Weight | 300.40 g/mol |
| Exact Mass | 300.162648646 g/mol |
| Topological Polar Surface Area (TPSA) | 39.60 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (1R,2S)-2-ethenyl-2,6-dimethyl-1,3,4,7-tetrahydrobenzo[c]carbazole-1-carbonitrile |
| (1R,2S)-2,6-dimethyl-2-vinyl-2,3,4,7-tetrahydro-1H-benzo(c)carbazole-1-carbonitrile |
| (1R,2S)-2,6-dimethyl-2-vinyl-2,3,4,7-tetrahydro-1H-benzo[c]carbazole-1-carbonitrile |
| (1R,2S)-2-ethenyl-2,6-dimethyl-1,3,4,7-tetrahydrobenzo(c)carbazole-1-carbonitrile |
| RefChem:132145 |
| CHEBI:198079 |
| DTXSID501334716 |
| (1R,2S)-2-Ethenyl-2,6-dimethyl-2,3,4,7-tetrahydro-1H-benzo[c]carbazole-1-carbonitrile |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.5701 | 57.01% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4163 | 41.63% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8791 | 87.91% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9174 | 91.74% |
| P-glycoprotein inhibitior | - | 0.6610 | 66.10% |
| P-glycoprotein substrate | - | 0.6683 | 66.83% |
| CYP3A4 substrate | + | 0.6691 | 66.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6973 | 69.73% |
| CYP3A4 inhibition | + | 0.6579 | 65.79% |
| CYP2C9 inhibition | + | 0.6067 | 60.67% |
| CYP2C19 inhibition | + | 0.7969 | 79.69% |
| CYP2D6 inhibition | - | 0.7479 | 74.79% |
| CYP1A2 inhibition | + | 0.7276 | 72.76% |
| CYP2C8 inhibition | + | 0.6352 | 63.52% |
| CYP inhibitory promiscuity | + | 0.8910 | 89.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5001 | 50.01% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9457 | 94.57% |
| Skin irritation | - | 0.6632 | 66.32% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8244 | 82.44% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | - | 0.5830 | 58.30% |
| skin sensitisation | - | 0.5575 | 55.75% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8959 | 89.59% |
| Acute Oral Toxicity (c) | III | 0.6135 | 61.35% |
| Estrogen receptor binding | + | 0.8360 | 83.60% |
| Androgen receptor binding | + | 0.8048 | 80.48% |
| Thyroid receptor binding | + | 0.6906 | 69.06% |
| Glucocorticoid receptor binding | + | 0.8184 | 81.84% |
| Aromatase binding | + | 0.7354 | 73.54% |
| PPAR gamma | + | 0.8065 | 80.65% |
| Honey bee toxicity | - | 0.7200 | 72.00% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.37% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.12% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 96.84% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.09% | 95.56% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 95.52% | 96.42% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.77% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.40% | 89.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 92.20% | 91.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.08% | 94.45% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 92.06% | 85.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.97% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.80% | 91.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.05% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.02% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.77% | 92.97% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.49% | 93.40% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.42% | 97.31% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.14% | 92.98% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.10% | 100.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.84% | 89.44% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.92% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.57% | 88.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.01% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.66% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.08% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.99% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.68% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.25% | 96.39% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.00% | 98.75% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.30% | 81.14% |
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| PubChem | 57407827 |
| LOTUS | LTS0184379 |
| wikiData | Q75057918 |