Laughine
| Internal ID | 833b9fc3-e143-4e83-8412-b7d62d98cf03 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | 4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | C1=C(NC=C1Br)C(=O)NCCCCCN=C(N)N |
| SMILES (Isomeric) | C1=C(NC=C1Br)C(=O)NCCCCCN=C(N)N |
| InChI | InChI=1S/C11H18BrN5O/c12-8-6-9(17-7-8)10(18)15-4-2-1-3-5-16-11(13)14/h6-7,17H,1-5H2,(H,15,18)(H4,13,14,16) |
| InChI Key | FSTPLIRWSWDKEQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H18BrN5O |
| Molecular Weight | 316.20 g/mol |
| Exact Mass | 315.06947 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| 4-bromo-N-[5-(diaminomethylideneamino)pentyl]-1H-pyrrole-2-carboxamide |
| 4-bromo-N-(5-(diaminomethylideneamino)pentyl)-1H-pyrrole-2-carboxamide |
| RefChem:152476 |
| 849244-15-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | + | 0.5635 | 56.35% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.3932 | 39.32% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.6209 | 62.09% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7224 | 72.24% |
| P-glycoprotein inhibitior | - | 0.9369 | 93.69% |
| P-glycoprotein substrate | + | 0.6611 | 66.11% |
| CYP3A4 substrate | - | 0.5547 | 55.47% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8103 | 81.03% |
| CYP3A4 inhibition | - | 0.5996 | 59.96% |
| CYP2C9 inhibition | - | 0.7679 | 76.79% |
| CYP2C19 inhibition | - | 0.7657 | 76.57% |
| CYP2D6 inhibition | - | 0.7153 | 71.53% |
| CYP1A2 inhibition | - | 0.5663 | 56.63% |
| CYP2C8 inhibition | - | 0.8990 | 89.90% |
| CYP inhibitory promiscuity | - | 0.8399 | 83.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8522 | 85.22% |
| Carcinogenicity (trinary) | Non-required | 0.5383 | 53.83% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9168 | 91.68% |
| Skin irritation | - | 0.7297 | 72.97% |
| Skin corrosion | - | 0.8809 | 88.09% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.8571 | 85.71% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8487 | 84.87% |
| Acute Oral Toxicity (c) | III | 0.5731 | 57.31% |
| Estrogen receptor binding | - | 0.5527 | 55.27% |
| Androgen receptor binding | - | 0.7491 | 74.91% |
| Thyroid receptor binding | + | 0.6479 | 64.79% |
| Glucocorticoid receptor binding | - | 0.6010 | 60.10% |
| Aromatase binding | - | 0.5124 | 51.24% |
| PPAR gamma | + | 0.6558 | 65.58% |
| Honey bee toxicity | - | 0.9189 | 91.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5138 | 51.38% |
| Fish aquatic toxicity | - | 0.7892 | 78.92% |
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 | 98.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.78% | 83.10% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 89.95% | 94.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.26% | 98.95% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 87.31% | 95.52% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.78% | 96.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.74% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.28% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.53% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.36% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.96% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.41% | 100.00% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 82.52% | 84.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.66% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.04% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.89% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.49% | 95.56% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.23% | 80.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.09% | 94.73% |
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 | 11209273 |
| LOTUS | LTS0200575 |
| wikiData | Q104400826 |