Girolline
| Internal ID | 5aa77771-af6d-4f2e-958f-fed2463e6393 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines |
| IUPAC Name | 3-amino-1-(2-amino-1H-imidazol-5-yl)-2-chloropropan-1-ol |
| SMILES (Canonical) | C1=C(NC(=N1)N)C(C(CN)Cl)O |
| SMILES (Isomeric) | C1=C(NC(=N1)N)C(C(CN)Cl)O |
| InChI | InChI=1S/C6H11ClN4O/c7-3(1-8)5(12)4-2-10-6(9)11-4/h2-3,5,12H,1,8H2,(H3,9,10,11) |
| InChI Key | YILCGOCHVFQMTC-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C6H11ClN4O |
| Molecular Weight | 190.63 g/mol |
| Exact Mass | 190.0621387 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -0.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 3-amino-1-(2-amino-1H-imidazol-5-yl)-2-chloropropan-1-ol |
| Girolline; RP 49532 |
| SCHEMBL9862352 |
| CHEMBL1982734 |
| DTXSID00869538 |
| NSC626159 |
| NSC-626159 |
| NCI60_008277 |
| Q15634136 |
| 1H-Imidazole-4-methanol, 2-amino-.alpha.-(2-amino-1- chloroethyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9584 | 95.84% |
| Caco-2 | - | 0.9193 | 91.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.3982 | 39.82% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.9392 | 93.92% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9307 | 93.07% |
| P-glycoprotein inhibitior | - | 0.9787 | 97.87% |
| P-glycoprotein substrate | - | 0.8303 | 83.03% |
| CYP3A4 substrate | - | 0.7184 | 71.84% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7911 | 79.11% |
| CYP3A4 inhibition | - | 0.8824 | 88.24% |
| CYP2C9 inhibition | - | 0.8470 | 84.70% |
| CYP2C19 inhibition | - | 0.8553 | 85.53% |
| CYP2D6 inhibition | - | 0.7961 | 79.61% |
| CYP1A2 inhibition | - | 0.6561 | 65.61% |
| CYP2C8 inhibition | - | 0.8345 | 83.45% |
| CYP inhibitory promiscuity | - | 0.9508 | 95.08% |
| UGT catelyzed | + | 0.7159 | 71.59% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4517 | 45.17% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.7360 | 73.60% |
| Skin irritation | - | 0.7379 | 73.79% |
| Skin corrosion | - | 0.8797 | 87.97% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7156 | 71.56% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6284 | 62.84% |
| skin sensitisation | - | 0.8299 | 82.99% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8501 | 85.01% |
| Acute Oral Toxicity (c) | III | 0.5929 | 59.29% |
| Estrogen receptor binding | - | 0.6628 | 66.28% |
| Androgen receptor binding | - | 0.7716 | 77.16% |
| Thyroid receptor binding | - | 0.5932 | 59.32% |
| Glucocorticoid receptor binding | - | 0.6827 | 68.27% |
| Aromatase binding | - | 0.6670 | 66.70% |
| PPAR gamma | - | 0.7877 | 78.77% |
| Honey bee toxicity | - | 0.9027 | 90.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.9482 | 94.82% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.06% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.59% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.19% | 97.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.83% | 90.17% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 90.09% | 93.24% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.65% | 92.29% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.03% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.09% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.87% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.74% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.49% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.23% | 88.56% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 81.12% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 362388 |
| LOTUS | LTS0179080 |
| wikiData | Q15634136 |