4-(5-bromo-1H-indol-2-yl)pyrimidin-2-amine
| Internal ID | 5e80023e-6f00-4d74-bb58-1a283f05f0e5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 4-(5-bromo-1H-indol-2-yl)pyrimidin-2-amine |
| SMILES (Canonical) | C1=CC2=C(C=C1Br)C=C(N2)C3=NC(=NC=C3)N |
| SMILES (Isomeric) | C1=CC2=C(C=C1Br)C=C(N2)C3=NC(=NC=C3)N |
| InChI | InChI=1S/C12H9BrN4/c13-8-1-2-9-7(5-8)6-11(16-9)10-3-4-15-12(14)17-10/h1-6,16H,(H2,14,15,17) |
| InChI Key | GVWACJDKQBKZIF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H9BrN4 |
| Molecular Weight | 289.13 g/mol |
| Exact Mass | 288.00106 g/mol |
| Topological Polar Surface Area (TPSA) | 67.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 4-(5-bromo-1H-indol-2-yl)pyrimidin-2-amine |
| CHEMBL48081 |
| BDBM10845 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.5490 | 54.90% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.3819 | 38.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9616 | 96.16% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5089 | 50.89% |
| P-glycoprotein inhibitior | - | 0.9363 | 93.63% |
| P-glycoprotein substrate | - | 0.8130 | 81.30% |
| CYP3A4 substrate | - | 0.6254 | 62.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | + | 0.5230 | 52.30% |
| CYP2C9 inhibition | - | 0.5749 | 57.49% |
| CYP2C19 inhibition | - | 0.5282 | 52.82% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | + | 0.9097 | 90.97% |
| CYP2C8 inhibition | + | 0.5256 | 52.56% |
| CYP inhibitory promiscuity | + | 0.6862 | 68.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8038 | 80.38% |
| Carcinogenicity (trinary) | Non-required | 0.4663 | 46.63% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.6678 | 66.78% |
| Skin irritation | - | 0.7130 | 71.30% |
| Skin corrosion | - | 0.9666 | 96.66% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4662 | 46.62% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8876 | 88.76% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6720 | 67.20% |
| Acute Oral Toxicity (c) | III | 0.4721 | 47.21% |
| Estrogen receptor binding | + | 0.9397 | 93.97% |
| Androgen receptor binding | + | 0.6343 | 63.43% |
| Thyroid receptor binding | + | 0.7767 | 77.67% |
| Glucocorticoid receptor binding | + | 0.6809 | 68.09% |
| Aromatase binding | + | 0.9191 | 91.91% |
| PPAR gamma | + | 0.7997 | 79.97% |
| Honey bee toxicity | - | 0.9321 | 93.21% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.7825 | 78.25% |
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 |
|---|---|---|---|---|
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 99.51% | 96.11% |
| CHEMBL240 | Q12809 | HERG | 98.85% | 89.76% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.55% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.22% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.39% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.21% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.95% | 94.45% |
| CHEMBL2828 | P48730 | Casein kinase I delta | 88.24% | 93.08% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.83% | 91.38% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.26% | 85.49% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 86.97% | 93.53% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.89% | 98.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.16% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.75% | 91.11% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 83.67% | 93.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.38% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.89% | 97.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.50% | 82.86% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.41% | 89.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.07% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.55% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11822355 |
| LOTUS | LTS0268121 |
| wikiData | Q105021891 |