CID 139585182
| Internal ID | 433e5035-0a52-4884-9fc6-fb76cd4d3a77 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles |
| IUPAC Name | 5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H12ClN3O2/c1-25-20(26)15-13-9-5-2-3-8-12(9)23-18(13)19-14(16(15)21(25)27)10-6-4-7-11(22)17(10)24-19/h2-8,23-24H,1H3 |
| InChI Key | BPZVYXQGAYYXGA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H12ClN3O2 |
| Molecular Weight | 373.80 g/mol |
| Exact Mass | 373.0618043 g/mol |
| Topological Polar Surface Area (TPSA) | 69.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEBI:204369 |
| 5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.8239 | 82.39% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5285 | 52.85% |
| OATP2B1 inhibitior | - | 0.6943 | 69.43% |
| OATP1B1 inhibitior | + | 0.8937 | 89.37% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8314 | 83.14% |
| BSEP inhibitior | + | 0.8830 | 88.30% |
| P-glycoprotein inhibitior | - | 0.6870 | 68.70% |
| P-glycoprotein substrate | - | 0.8094 | 80.94% |
| CYP3A4 substrate | + | 0.6256 | 62.56% |
| CYP2C9 substrate | - | 0.8123 | 81.23% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | + | 0.6923 | 69.23% |
| CYP2C9 inhibition | - | 0.6778 | 67.78% |
| CYP2C19 inhibition | - | 0.7846 | 78.46% |
| CYP2D6 inhibition | - | 0.9055 | 90.55% |
| CYP1A2 inhibition | + | 0.7603 | 76.03% |
| CYP2C8 inhibition | + | 0.4650 | 46.50% |
| CYP inhibitory promiscuity | - | 0.5730 | 57.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7375 | 73.75% |
| Carcinogenicity (trinary) | Non-required | 0.4923 | 49.23% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.8269 | 82.69% |
| Skin corrosion | - | 0.9094 | 90.94% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4684 | 46.84% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9110 | 91.10% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6063 | 60.63% |
| Acute Oral Toxicity (c) | III | 0.5737 | 57.37% |
| Estrogen receptor binding | + | 0.9073 | 90.73% |
| Androgen receptor binding | + | 0.7463 | 74.63% |
| Thyroid receptor binding | + | 0.6689 | 66.89% |
| Glucocorticoid receptor binding | + | 0.8988 | 89.88% |
| Aromatase binding | + | 0.7442 | 74.42% |
| PPAR gamma | + | 0.8577 | 85.77% |
| Honey bee toxicity | - | 0.9080 | 90.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8288 | 82.88% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.14% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.07% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.98% | 93.99% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.62% | 85.94% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 92.69% | 97.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 92.25% | 97.00% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 88.85% | 95.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.36% | 98.59% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.68% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.63% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.06% | 94.73% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.81% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.80% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.48% | 93.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.92% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.80% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.84% | 96.67% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 83.63% | 81.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.38% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.44% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.71% | 93.67% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.92% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585182 |
| LOTUS | LTS0115177 |
| wikiData | Q77385382 |