6-Bromo-1H-indole-3-carboxylic acid
| Internal ID | ba0fc3e8-8820-4d18-a0fc-f05ec40bccbe |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | 6-bromo-1H-indole-3-carboxylic acid |
| SMILES (Canonical) | C1=CC2=C(C=C1Br)NC=C2C(=O)O |
| SMILES (Isomeric) | C1=CC2=C(C=C1Br)NC=C2C(=O)O |
| InChI | InChI=1S/C9H6BrNO2/c10-5-1-2-6-7(9(12)13)4-11-8(6)3-5/h1-4,11H,(H,12,13) |
| InChI Key | INNZWYJJSSRJET-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C9H6BrNO2 |
| Molecular Weight | 240.05 g/mol |
| Exact Mass | 238.95819 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 101774-27-0 |
| 6-BROMOINDOLE-3-CARBOXYLIC ACID |
| 1H-Indole-3-carboxylic acid, 6-bromo- |
| MFCD05664008 |
| 6-bromo-indole-3-carboxylic acid |
| SCHEMBL497998 |
| AMY1698 |
| DTXSID60570991 |
| INNZWYJJSSRJET-UHFFFAOYSA-N |
| BCP11452 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.7393 | 73.93% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5311 | 53.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9511 | 95.11% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7746 | 77.46% |
| P-glycoprotein inhibitior | - | 0.9700 | 97.00% |
| P-glycoprotein substrate | - | 0.9677 | 96.77% |
| CYP3A4 substrate | - | 0.7505 | 75.05% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8974 | 89.74% |
| CYP3A4 inhibition | - | 0.8591 | 85.91% |
| CYP2C9 inhibition | - | 0.7764 | 77.64% |
| CYP2C19 inhibition | - | 0.7597 | 75.97% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.5106 | 51.06% |
| CYP2C8 inhibition | - | 0.8178 | 81.78% |
| CYP inhibitory promiscuity | - | 0.9151 | 91.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7842 | 78.42% |
| Carcinogenicity (trinary) | Non-required | 0.5701 | 57.01% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | + | 0.9952 | 99.52% |
| Skin irritation | - | 0.6976 | 69.76% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7971 | 79.71% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8680 | 86.80% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6197 | 61.97% |
| Nephrotoxicity | - | 0.8052 | 80.52% |
| Acute Oral Toxicity (c) | III | 0.5633 | 56.33% |
| Estrogen receptor binding | - | 0.6952 | 69.52% |
| Androgen receptor binding | - | 0.5673 | 56.73% |
| Thyroid receptor binding | - | 0.5276 | 52.76% |
| Glucocorticoid receptor binding | - | 0.6722 | 67.22% |
| Aromatase binding | - | 0.6047 | 60.47% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9577 | 95.77% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | + | 0.7963 | 79.63% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.63% | 94.45% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 93.95% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.46% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.77% | 91.49% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.96% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.81% | 98.75% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.72% | 81.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.63% | 89.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.98% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.69% | 98.95% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 82.22% | 96.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.04% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15284837 |
| LOTUS | LTS0195327 |
| wikiData | Q72457348 |