3-Chloro-1H-indole
| Internal ID | b1f00c6e-83c3-4e51-95ac-a4c441539c9e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 3-chloro-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H6ClN/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H |
| InChI Key | GVSMQKKMAYLKMM-UHFFFAOYSA-N |
| Popularity | 42 references in papers |
| Molecular Formula | C8H6ClN |
| Molecular Weight | 151.59 g/mol |
| Exact Mass | 151.0188769 g/mol |
| Topological Polar Surface Area (TPSA) | 15.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 16863-96-0 |
| 1H-indole, 3-chloro- |
| DTXSID50937514 |
| RefChem:499653 |
| DTXCID301366076 |
| 834-195-6 |
| InChI=1/C8H6ClN/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10 |
| 3-Chloroindole |
| MFCD09250863 |
| 1H-Indole,3-chloro- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9275 | 92.75% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.7932 | 79.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9316 | 93.16% |
| OATP1B3 inhibitior | + | 0.9583 | 95.83% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8307 | 83.07% |
| P-glycoprotein inhibitior | - | 0.9903 | 99.03% |
| P-glycoprotein substrate | - | 0.9830 | 98.30% |
| CYP3A4 substrate | - | 0.5936 | 59.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7108 | 71.08% |
| CYP3A4 inhibition | - | 0.9065 | 90.65% |
| CYP2C9 inhibition | - | 0.6473 | 64.73% |
| CYP2C19 inhibition | + | 0.6825 | 68.25% |
| CYP2D6 inhibition | - | 0.9161 | 91.61% |
| CYP1A2 inhibition | + | 0.8353 | 83.53% |
| CYP2C8 inhibition | - | 0.8484 | 84.84% |
| CYP inhibitory promiscuity | - | 0.6000 | 60.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6438 | 64.38% |
| Carcinogenicity (trinary) | Non-required | 0.6706 | 67.06% |
| Eye corrosion | - | 0.7411 | 74.11% |
| Eye irritation | + | 0.9958 | 99.58% |
| Skin irritation | + | 0.5571 | 55.71% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6475 | 64.75% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6823 | 68.23% |
| skin sensitisation | + | 0.4883 | 48.83% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8947 | 89.47% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5515 | 55.15% |
| Estrogen receptor binding | - | 0.7604 | 76.04% |
| Androgen receptor binding | - | 0.6899 | 68.99% |
| Thyroid receptor binding | - | 0.7052 | 70.52% |
| Glucocorticoid receptor binding | - | 0.7263 | 72.63% |
| Aromatase binding | - | 0.7219 | 72.19% |
| PPAR gamma | - | 0.6081 | 60.81% |
| Honey bee toxicity | - | 0.8735 | 87.35% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.8414 | 84.14% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.93% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.53% | 94.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.46% | 88.56% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 85.30% | 93.81% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 85.24% | 96.06% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.31% | 92.67% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.55% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.85% | 89.62% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.98% | 85.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.58% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.81% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.62% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 177790 |
| LOTUS | LTS0159397 |
| wikiData | Q72452234 |