2-chloro-1H-indole
| Internal ID | 488c312e-e60c-454e-a977-879e413e2ff6 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2-chloro-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H6ClN/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H |
| InChI Key | HBZHNVUMFPGVHW-UHFFFAOYSA-N |
| Popularity | 71 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 | 3.40 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 2-CHLOROINDOLE |
| 7135-31-1 |
| 1H-indole, 2-chloro- |
| chloroindole |
| MFCD04117990 |
| 1H-Indole,2-chloro- |
| 2-chlor-1H-indole |
| SCHEMBL980499 |
| 1H-Indole,2-chloro-(9CI) |
| SCHEMBL10569568 |
| 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 | + | 0.8501 | 85.01% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.7932 | 79.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9434 | 94.34% |
| OATP1B3 inhibitior | + | 0.9583 | 95.83% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7790 | 77.90% |
| P-glycoprotein inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein substrate | - | 0.9923 | 99.23% |
| CYP3A4 substrate | - | 0.6772 | 67.72% |
| 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 | - | 0.6698 | 66.98% |
| 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 | + | 0.9973 | 99.73% |
| Skin irritation | + | 0.5571 | 55.71% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7490 | 74.90% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | + | 0.4883 | 48.83% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8947 | 89.47% |
| Nephrotoxicity | + | 0.5941 | 59.41% |
| Acute Oral Toxicity (c) | III | 0.5515 | 55.15% |
| Estrogen receptor binding | - | 0.7342 | 73.42% |
| Androgen receptor binding | - | 0.6600 | 66.00% |
| Thyroid receptor binding | - | 0.5996 | 59.96% |
| Glucocorticoid receptor binding | - | 0.6952 | 69.52% |
| Aromatase binding | - | 0.6458 | 64.58% |
| PPAR gamma | - | 0.5983 | 59.83% |
| Honey bee toxicity | - | 0.9405 | 94.05% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.8900 | 89.00% |
| 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 | 94.01% | 91.11% |
| CHEMBL2568 | P06737 | Liver glycogen phosphorylase | 88.16% | 96.92% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.03% | 94.62% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 84.37% | 96.06% |
| CHEMBL240 | Q12809 | HERG | 82.40% | 89.76% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.29% | 82.69% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.12% | 85.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.08% | 95.56% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.06% | 93.81% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 81.21% | 96.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.58% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.10% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 640840 |
| LOTUS | LTS0217514 |
| wikiData | Q105025553 |