2-(5-hydroxy-1H-indol-3-yl)ethylurea
| Internal ID | 02d1cc3f-eeac-47ab-8e5b-332fec9354d8 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | 2-(5-hydroxy-1H-indol-3-yl)ethylurea |
| SMILES (Canonical) | C1=CC2=C(C=C1O)C(=CN2)CCNC(=O)N |
| SMILES (Isomeric) | C1=CC2=C(C=C1O)C(=CN2)CCNC(=O)N |
| InChI | InChI=1S/C11H13N3O2/c12-11(16)13-4-3-7-6-14-10-2-1-8(15)5-9(7)10/h1-2,5-6,14-15H,3-4H2,(H3,12,13,16) |
| InChI Key | AXCJLRRXXSDZTD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H13N3O2 |
| Molecular Weight | 219.24 g/mol |
| Exact Mass | 219.100776666 g/mol |
| Topological Polar Surface Area (TPSA) | 91.10 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| SCHEMBL13645692 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5264 | 52.64% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5569 | 55.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9328 | 93.28% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7983 | 79.83% |
| P-glycoprotein inhibitior | - | 0.9835 | 98.35% |
| P-glycoprotein substrate | + | 0.7433 | 74.33% |
| CYP3A4 substrate | - | 0.5623 | 56.23% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | + | 0.3534 | 35.34% |
| CYP3A4 inhibition | - | 0.8928 | 89.28% |
| CYP2C9 inhibition | - | 0.8607 | 86.07% |
| CYP2C19 inhibition | - | 0.8726 | 87.26% |
| CYP2D6 inhibition | - | 0.7950 | 79.50% |
| CYP1A2 inhibition | + | 0.5834 | 58.34% |
| CYP2C8 inhibition | - | 0.6666 | 66.66% |
| CYP inhibitory promiscuity | - | 0.6899 | 68.99% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5997 | 59.97% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9674 | 96.74% |
| Skin irritation | - | 0.8065 | 80.65% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8932 | 89.32% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8910 | 89.10% |
| Acute Oral Toxicity (c) | III | 0.6615 | 66.15% |
| Estrogen receptor binding | - | 0.4759 | 47.59% |
| Androgen receptor binding | - | 0.7502 | 75.02% |
| Thyroid receptor binding | + | 0.5896 | 58.96% |
| Glucocorticoid receptor binding | + | 0.6224 | 62.24% |
| Aromatase binding | + | 0.5303 | 53.03% |
| PPAR gamma | + | 0.7460 | 74.60% |
| Honey bee toxicity | - | 0.9487 | 94.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.9385 | 93.85% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 93.43% | 83.10% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.05% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.09% | 98.59% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.74% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.86% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.27% | 98.75% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 89.97% | 89.49% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 88.16% | 93.24% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.75% | 90.71% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.87% | 82.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.65% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.47% | 83.82% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.14% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.71% | 90.20% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 81.75% | 95.48% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.56% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.41% | 94.73% |
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