Isobatzelline C
| Internal ID | bc2f33ac-a82a-4ceb-8fa3-c4d843ed91c0 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | 10-amino-9-chloro-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one |
| SMILES (Canonical) | CN1C=C2CCN=C3C2=C1C(=O)C(=C3Cl)N |
| SMILES (Isomeric) | CN1C=C2CCN=C3C2=C1C(=O)C(=C3Cl)N |
| InChI | InChI=1S/C11H10ClN3O/c1-15-4-5-2-3-14-9-6(5)10(15)11(16)8(13)7(9)12/h4H,2-3,13H2,1H3 |
| InChI Key | QNUUYJZICNRMSA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H10ClN3O |
| Molecular Weight | 235.67 g/mol |
| Exact Mass | 235.0512396 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 133401-03-3 |
| NSC700007 |
| Pyrrolo(4,3,2-de)quinolin-8(1H)-one, 7-amino-6-chloro-3,4-dihydro-1-methyl- |
| Pyrrolo[4,3,2-de]quinolin-8(1H)-one, 7-amino-6-chloro-3,4-dihydro-1-methyl- |
| CHEMBL447517 |
| DTXSID50158101 |
| NSC 700007 |
| NSC-700007 |
| Pyrrolo[4,2-de]quinolin-8(1H)-one, 7-amino-6-chloro-3,4-dihydro-1- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.6218 | 62.18% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.4825 | 48.25% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.9470 | 94.70% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7958 | 79.58% |
| P-glycoprotein inhibitior | - | 0.9617 | 96.17% |
| P-glycoprotein substrate | - | 0.8286 | 82.86% |
| CYP3A4 substrate | + | 0.5412 | 54.12% |
| CYP2C9 substrate | - | 0.7940 | 79.40% |
| CYP2D6 substrate | - | 0.8185 | 81.85% |
| CYP3A4 inhibition | + | 0.7292 | 72.92% |
| CYP2C9 inhibition | - | 0.7209 | 72.09% |
| CYP2C19 inhibition | - | 0.5673 | 56.73% |
| CYP2D6 inhibition | - | 0.5727 | 57.27% |
| CYP1A2 inhibition | + | 0.7079 | 70.79% |
| CYP2C8 inhibition | - | 0.9750 | 97.50% |
| CYP inhibitory promiscuity | + | 0.8773 | 87.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8118 | 81.18% |
| Carcinogenicity (trinary) | Non-required | 0.5821 | 58.21% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9761 | 97.61% |
| Skin irritation | - | 0.7505 | 75.05% |
| Skin corrosion | - | 0.9110 | 91.10% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6221 | 62.21% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8276 | 82.76% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6049 | 60.49% |
| Acute Oral Toxicity (c) | III | 0.5582 | 55.82% |
| Estrogen receptor binding | + | 0.5303 | 53.03% |
| Androgen receptor binding | - | 0.5456 | 54.56% |
| Thyroid receptor binding | - | 0.5235 | 52.35% |
| Glucocorticoid receptor binding | + | 0.8969 | 89.69% |
| Aromatase binding | + | 0.7005 | 70.05% |
| PPAR gamma | - | 0.5783 | 57.83% |
| Honey bee toxicity | - | 0.8560 | 85.60% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4759 | 47.59% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.26% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.82% | 93.40% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.10% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.07% | 98.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.71% | 96.67% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 87.05% | 80.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.95% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.73% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.28% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.27% | 93.10% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 83.53% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3756 |
| LOTUS | LTS0143167 |
| wikiData | Q83026259 |