2-[3-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)propyl]guanidine
| Internal ID | 0278cc79-4820-4618-94a0-579e4caa1735 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 2-[3-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)propyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16BrN5/c16-9-3-4-10-11-5-7-19-12(2-1-6-20-15(17)18)14(11)21-13(10)8-9/h3-5,7-8,21H,1-2,6H2,(H4,17,18,20) |
| InChI Key | NQTXNVBTDBUZDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16BrN5 |
| Molecular Weight | 346.22 g/mol |
| Exact Mass | 345.05891 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[3-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)propyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-7-bromo-9h-pyrido34-bindol-1-ylpropylguanidine.jpg "2D Structure of 2-[3-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)propyl]guanidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.5225 | 52.25% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3747 | 37.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9156 | 91.56% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | + | 0.5800 | 58.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6965 | 69.65% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5056 | 50.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6774 | 67.74% |
| CYP3A4 inhibition | + | 0.8016 | 80.16% |
| CYP2C9 inhibition | - | 0.8566 | 85.66% |
| CYP2C19 inhibition | - | 0.8504 | 85.04% |
| CYP2D6 inhibition | - | 0.7474 | 74.74% |
| CYP1A2 inhibition | - | 0.5696 | 56.96% |
| CYP2C8 inhibition | + | 0.7319 | 73.19% |
| CYP inhibitory promiscuity | - | 0.8023 | 80.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6482 | 64.82% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9566 | 95.66% |
| Skin irritation | - | 0.7722 | 77.22% |
| Skin corrosion | - | 0.9128 | 91.28% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7332 | 73.32% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8266 | 82.66% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8946 | 89.46% |
| Acute Oral Toxicity (c) | III | 0.4311 | 43.11% |
| Estrogen receptor binding | + | 0.9070 | 90.70% |
| Androgen receptor binding | + | 0.7351 | 73.51% |
| Thyroid receptor binding | + | 0.8107 | 81.07% |
| Glucocorticoid receptor binding | + | 0.8799 | 87.99% |
| Aromatase binding | + | 0.8177 | 81.77% |
| PPAR gamma | + | 0.9374 | 93.74% |
| Honey bee toxicity | - | 0.9389 | 93.89% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.5097 | 50.97% |
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 |
|---|---|---|---|---|
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 99.00% | 93.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.82% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.69% | 91.49% |
| CHEMBL240 | Q12809 | HERG | 96.21% | 89.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.56% | 98.59% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 93.82% | 97.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 91.43% | 97.88% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.64% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.42% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.41% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.15% | 92.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.21% | 87.45% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 85.18% | 89.92% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 84.93% | 96.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.30% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.21% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.76% | 98.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.65% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.64% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.67% | 93.31% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.62% | 80.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.61% | 97.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.52% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54671556 |
| LOTUS | LTS0123655 |
| wikiData | Q105184076 |