3-(3-bromo-4-hydroxyphenyl)-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide
| Internal ID | f39c4750-14ee-413a-b56a-471bc21f3298 |
| Taxonomy | Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols |
| IUPAC Name | 3-(3-bromo-4-hydroxyphenyl)-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20BrN5O3/c15-10-7-9(3-4-12(10)21)8-11(20-23)13(22)18-5-1-2-6-19-14(16)17/h3-4,7,21,23H,1-2,5-6,8H2,(H,18,22)(H4,16,17,19) |
| InChI Key | FHRJNEDPVPOFPW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H20BrN5O3 |
| Molecular Weight | 386.24 g/mol |
| Exact Mass | 385.07495 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-(3-bromo-4-hydroxyphenyl)-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-bromo-4-hydroxyphenyl-n-4-diaminomethylideneaminobutyl-2-hydroxyiminopropanamide.jpg "2D Structure of 3-(3-bromo-4-hydroxyphenyl)-N-[4-(diaminomethylideneamino)butyl]-2-hydroxyiminopropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9605 | 96.05% |
| Caco-2 | - | 0.7640 | 76.40% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8377 | 83.77% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5927 | 59.27% |
| P-glycoprotein inhibitior | - | 0.8715 | 87.15% |
| P-glycoprotein substrate | - | 0.5137 | 51.37% |
| CYP3A4 substrate | - | 0.5141 | 51.41% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8102 | 81.02% |
| CYP3A4 inhibition | - | 0.8332 | 83.32% |
| CYP2C9 inhibition | - | 0.7771 | 77.71% |
| CYP2C19 inhibition | - | 0.6534 | 65.34% |
| CYP2D6 inhibition | - | 0.7906 | 79.06% |
| CYP1A2 inhibition | - | 0.6143 | 61.43% |
| CYP2C8 inhibition | - | 0.6641 | 66.41% |
| CYP inhibitory promiscuity | - | 0.7707 | 77.07% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6533 | 65.33% |
| Carcinogenicity (trinary) | Non-required | 0.5700 | 57.00% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9303 | 93.03% |
| Skin irritation | - | 0.7433 | 74.33% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6062 | 60.62% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8074 | 80.74% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8808 | 88.08% |
| Acute Oral Toxicity (c) | III | 0.6027 | 60.27% |
| Estrogen receptor binding | + | 0.5717 | 57.17% |
| Androgen receptor binding | + | 0.6720 | 67.20% |
| Thyroid receptor binding | + | 0.7612 | 76.12% |
| Glucocorticoid receptor binding | + | 0.6428 | 64.28% |
| Aromatase binding | + | 0.7207 | 72.07% |
| PPAR gamma | + | 0.7254 | 72.54% |
| Honey bee toxicity | - | 0.9145 | 91.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6760 | 67.60% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.69% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.53% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.99% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.96% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.07% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.17% | 92.88% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 86.23% | 94.01% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.84% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.88% | 98.75% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.72% | 93.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.69% | 95.56% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 82.51% | 83.65% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 82.07% | 90.48% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 81.08% | 98.44% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.84% | 100.00% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 80.63% | 89.49% |
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 | 74932385 |
| LOTUS | LTS0246519 |
| wikiData | Q104995436 |