1-(4-Chlorophenyl)-2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methylbenzo[cd]indol-3-one
| Internal ID | e4249215-6c3f-4fcb-960b-a449a2463f2d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 2-phenylindoles |
| IUPAC Name | 1-(4-chlorophenyl)-2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methylbenzo[cd]indol-3-one |
| SMILES (Canonical) | CC1=CC2=C3C(=C1)N(C(=C3C(=O)C=C2)C4=C(C(=CC=C4)OC)CO)C5=CC=C(C=C5)Cl |
| SMILES (Isomeric) | CC1=CC2=C3C(=C1)N(C(=C3C(=O)C=C2)C4=C(C(=CC=C4)OC)CO)C5=CC=C(C=C5)Cl |
| InChI | InChI=1S/C26H20ClNO3/c1-15-12-16-6-11-22(30)25-24(16)21(13-15)28(18-9-7-17(27)8-10-18)26(25)19-4-3-5-23(31-2)20(19)14-29/h3-13,29H,14H2,1-2H3 |
| InChI Key | HDDUPSXSWGJYRB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H20ClNO3 |
| Molecular Weight | 429.90 g/mol |
| Exact Mass | 429.1131712 g/mol |
| Topological Polar Surface Area (TPSA) | 51.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1-(4-Chlorophenyl)-2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methylbenzo[cd]indol-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1-4-chlorophenyl-2-2-hydroxymethyl-3-methoxyphenyl-7-methylbenzocdindol-3-one.jpg "2D Structure of 1-(4-Chlorophenyl)-2-[2-(hydroxymethyl)-3-methoxyphenyl]-7-methylbenzo[cd]indol-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.6767 | 67.67% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5417 | 54.17% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9795 | 97.95% |
| P-glycoprotein inhibitior | + | 0.7067 | 70.67% |
| P-glycoprotein substrate | - | 0.6043 | 60.43% |
| CYP3A4 substrate | + | 0.7026 | 70.26% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | - | 0.5113 | 51.13% |
| CYP2C9 inhibition | + | 0.6077 | 60.77% |
| CYP2C19 inhibition | + | 0.8479 | 84.79% |
| CYP2D6 inhibition | - | 0.7055 | 70.55% |
| CYP1A2 inhibition | + | 0.8199 | 81.99% |
| CYP2C8 inhibition | + | 0.7429 | 74.29% |
| CYP inhibitory promiscuity | + | 0.9246 | 92.46% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7749 | 77.49% |
| Carcinogenicity (trinary) | Non-required | 0.3854 | 38.54% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9334 | 93.34% |
| Skin irritation | - | 0.8388 | 83.88% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4282 | 42.82% |
| Micronuclear | + | 0.7274 | 72.74% |
| Hepatotoxicity | + | 0.5870 | 58.70% |
| skin sensitisation | - | 0.8608 | 86.08% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5546 | 55.46% |
| Acute Oral Toxicity (c) | III | 0.6457 | 64.57% |
| Estrogen receptor binding | + | 0.8827 | 88.27% |
| Androgen receptor binding | + | 0.6995 | 69.95% |
| Thyroid receptor binding | + | 0.5512 | 55.12% |
| Glucocorticoid receptor binding | + | 0.8905 | 89.05% |
| Aromatase binding | + | 0.6426 | 64.26% |
| PPAR gamma | + | 0.8922 | 89.22% |
| Honey bee toxicity | - | 0.8251 | 82.51% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5153 | 51.53% |
| Fish aquatic toxicity | + | 0.9742 | 97.42% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.75% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.50% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.87% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.98% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 93.21% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.75% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.87% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.61% | 86.92% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.95% | 95.17% |
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR | 89.08% | 96.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.65% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.78% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.41% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.13% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.37% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.88% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.53% | 90.00% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 84.52% | 94.05% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 84.39% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.97% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.69% | 96.61% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.96% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.67% | 93.03% |
| CHEMBL244 | P00742 | Coagulation factor X | 81.02% | 98.41% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163109257 |
| LOTUS | LTS0265456 |
| wikiData | Q105026278 |