6-Chloro-1H-indole-3-carboxaldehyde
| Internal ID | 2dffeb98-cb20-4081-94e4-9858934800ca |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 6-chloro-1H-indole-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H6ClNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H |
| InChI Key | CTNIXLBHXMSZKL-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C9H6ClNO |
| Molecular Weight | 179.60 g/mol |
| Exact Mass | 179.0137915 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 6-chloro-1H-indole-3-carboxaldehyde |
| DTXSID80504410 |
| RefChem:104370 |
| DTXCID70455220 |
| 688-423-2 |
| 703-82-2 |
| 6-Chloroindole-3-carboxaldehyde |
| MFCD06657152 |
| 1H-Indole-3-carboxaldehyde, 6-chloro- |
| 6-CHLORO-3-FORMYLINDOLE |
| 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 | + | 0.9127 | 91.27% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6104 | 61.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8293 | 82.93% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8069 | 80.69% |
| P-glycoprotein inhibitior | - | 0.9782 | 97.82% |
| P-glycoprotein substrate | - | 0.9475 | 94.75% |
| CYP3A4 substrate | - | 0.5178 | 51.78% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8393 | 83.93% |
| CYP3A4 inhibition | - | 0.8519 | 85.19% |
| CYP2C9 inhibition | - | 0.9068 | 90.68% |
| CYP2C19 inhibition | + | 0.5575 | 55.75% |
| CYP2D6 inhibition | - | 0.9126 | 91.26% |
| CYP1A2 inhibition | + | 0.8755 | 87.55% |
| CYP2C8 inhibition | - | 0.8021 | 80.21% |
| CYP inhibitory promiscuity | - | 0.7392 | 73.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6442 | 64.42% |
| Carcinogenicity (trinary) | Non-required | 0.6576 | 65.76% |
| Eye corrosion | - | 0.8126 | 81.26% |
| Eye irritation | + | 0.9663 | 96.63% |
| Skin irritation | - | 0.5861 | 58.61% |
| Skin corrosion | - | 0.9151 | 91.51% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6366 | 63.66% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | - | 0.6685 | 66.85% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.8197 | 81.97% |
| Nephrotoxicity | + | 0.5220 | 52.20% |
| Acute Oral Toxicity (c) | III | 0.7060 | 70.60% |
| Estrogen receptor binding | - | 0.6863 | 68.63% |
| Androgen receptor binding | - | 0.7931 | 79.31% |
| Thyroid receptor binding | - | 0.5455 | 54.55% |
| Glucocorticoid receptor binding | - | 0.7649 | 76.49% |
| Aromatase binding | + | 0.6751 | 67.51% |
| PPAR gamma | + | 0.5622 | 56.22% |
| Honey bee toxicity | - | 0.8284 | 82.84% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6547 | 65.47% |
| Fish aquatic toxicity | + | 0.7460 | 74.60% |
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 | 98.44% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.16% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.06% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.69% | 91.49% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.53% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.89% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.51% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.04% | 90.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.26% | 85.30% |
| CHEMBL3194 | P02766 | Transthyretin | 84.85% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.06% | 93.40% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.01% | 90.24% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.89% | 92.29% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 82.29% | 93.24% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.18% | 90.71% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 81.72% | 90.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.57% | 98.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.51% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.24% | 85.94% |
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 | 12614669 |
| LOTUS | LTS0061154 |
| wikiData | Q72452272 |