Ageladine A
| Internal ID | 60b702c5-d082-4140-aa1e-3c33eebeb7b3 |
| Taxonomy | Organoheterocyclic compounds > Imidazopyridines > Imidazo-[4,5-c]pyridines |
| IUPAC Name | 4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]pyridin-2-amine |
| SMILES (Canonical) | C1=CN=C(C2=C1NC(=N2)N)C3=CC(=C(N3)Br)Br |
| SMILES (Isomeric) | C1=CN=C(C2=C1NC(=N2)N)C3=CC(=C(N3)Br)Br |
| InChI | InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17) |
| InChI Key | QAKGJAQGTQLMFN-UHFFFAOYSA-N |
| Popularity | 28 references in papers |
| Molecular Formula | C10H7Br2N5 |
| Molecular Weight | 357.00 g/mol |
| Exact Mass | 356.90477 g/mol |
| Topological Polar Surface Area (TPSA) | 83.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 643020-13-7 |
| 4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo[4,5-c]pyridin-2-amine |
| CHEBI:65373 |
| 4-(4,5-dibromo-1H-pyrrol-2-yl)-1H-imidazo(4,5-c)pyridin-2-amine |
| RefChem:110114 |
| 636-330-2 |
| CHEMBL230806 |
| 4-(4,5-Dibromo-1H-pyrrol-2-yl)-3H-imidazo[4,5-c]pyridin-2-amine |
| Ageladine A, TFA |
| SCHEMBL12563004 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.6152 | 61.52% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.3920 | 39.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9602 | 96.02% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7189 | 71.89% |
| P-glycoprotein inhibitior | - | 0.9465 | 94.65% |
| P-glycoprotein substrate | - | 0.6832 | 68.32% |
| CYP3A4 substrate | - | 0.5792 | 57.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.6261 | 62.61% |
| CYP2C9 inhibition | - | 0.7945 | 79.45% |
| CYP2C19 inhibition | - | 0.8474 | 84.74% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | + | 0.7497 | 74.97% |
| CYP2C8 inhibition | - | 0.5737 | 57.37% |
| CYP inhibitory promiscuity | - | 0.6195 | 61.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8442 | 84.42% |
| Carcinogenicity (trinary) | Non-required | 0.5810 | 58.10% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8501 | 85.01% |
| Skin irritation | - | 0.7101 | 71.01% |
| Skin corrosion | - | 0.9603 | 96.03% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5999 | 59.99% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.8052 | 80.52% |
| skin sensitisation | - | 0.8648 | 86.48% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7463 | 74.63% |
| Acute Oral Toxicity (c) | II | 0.4996 | 49.96% |
| Estrogen receptor binding | + | 0.7040 | 70.40% |
| Androgen receptor binding | + | 0.5742 | 57.42% |
| Thyroid receptor binding | + | 0.7287 | 72.87% |
| Glucocorticoid receptor binding | + | 0.8823 | 88.23% |
| Aromatase binding | + | 0.8010 | 80.10% |
| PPAR gamma | + | 0.8158 | 81.58% |
| Honey bee toxicity | - | 0.9157 | 91.57% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8002 | 80.02% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.49% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.89% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.21% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.87% | 94.00% |
| CHEMBL2828 | P48730 | Casein kinase I delta | 89.48% | 93.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.12% | 91.11% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.36% | 85.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.32% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.17% | 92.94% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 87.76% | 93.53% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 84.81% | 91.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.16% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.05% | 89.62% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.94% | 95.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.40% | 91.49% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 82.35% | 96.11% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.76% | 97.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.57% | 96.67% |
| CHEMBL5014 | O43353 | Serine/threonine-protein kinase RIPK2 | 81.56% | 86.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.32% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.19% | 83.82% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.03% | 95.69% |
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 | 10089677 |
| LOTUS | LTS0243141 |
| wikiData | Q27133816 |