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3-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]prop-2-en-1-amine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d32962e9-3129-4957-95dd-4aecd9bad912
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name 3-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]prop-2-en-1-amine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H17N3/c21-11-4-6-14-5-3-7-15(13-14)19-20-17(10-12-22-19)16-8-1-2-9-18(16)23-20/h1-10,12-13,23H,11,21H2
InChI Key XZVXHXOIDZOOAB-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C20H17N3
Molecular Weight 299.40 g/mol
Exact Mass 299.142247555 g/mol
Topological Polar Surface Area (TPSA) 54.70 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.36
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-(9H-pyrido[3,4-b]indol-1-yl)phenyl]prop-2-en-1-amine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 - 0.5402 54.02%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Nucleus 0.7400 74.00%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.9114 91.14%
OATP1B3 inhibitior + 0.9484 94.84%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9213 92.13%
P-glycoprotein inhibitior - 0.4861 48.61%
P-glycoprotein substrate - 0.6091 60.91%
CYP3A4 substrate + 0.5293 52.93%
CYP2C9 substrate + 0.6091 60.91%
CYP2D6 substrate + 0.3459 34.59%
CYP3A4 inhibition - 0.6000 60.00%
CYP2C9 inhibition - 0.6779 67.79%
CYP2C19 inhibition - 0.5697 56.97%
CYP2D6 inhibition + 0.5777 57.77%
CYP1A2 inhibition + 0.8764 87.64%
CYP2C8 inhibition + 0.8585 85.85%
CYP inhibitory promiscuity + 0.8449 84.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5608 56.08%
Eye corrosion - 0.9611 96.11%
Eye irritation - 0.7000 70.00%
Skin irritation - 0.6586 65.86%
Skin corrosion - 0.8671 86.71%
Ames mutagenesis + 0.6246 62.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7754 77.54%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.7998 79.98%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.9418 94.18%
Acute Oral Toxicity (c) III 0.5765 57.65%
Estrogen receptor binding + 0.9424 94.24%
Androgen receptor binding + 0.9018 90.18%
Thyroid receptor binding + 0.8793 87.93%
Glucocorticoid receptor binding + 0.9164 91.64%
Aromatase binding + 0.9523 95.23%
PPAR gamma + 0.8598 85.98%
Honey bee toxicity - 0.8810 88.10%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.5606 56.06%

Targets

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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
CHEMBL240 Q12809 HERG 99.97% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.61% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.76% 91.49%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.07% 91.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.87% 93.99%
CHEMBL4302 P08183 P-glycoprotein 1 94.36% 92.98%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.15% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.11% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.04% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.95% 94.75%
CHEMBL325 Q13547 Histone deacetylase 1 91.40% 95.92%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.56% 94.62%
CHEMBL1907 P15144 Aminopeptidase N 90.41% 93.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.39% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 88.87% 98.59%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 87.29% 88.00%
CHEMBL1781 P11387 DNA topoisomerase I 86.29% 97.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.16% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.56% 98.95%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 85.09% 96.42%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.05% 94.80%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.66% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 84.50% 95.93%
CHEMBL1829 O15379 Histone deacetylase 3 84.16% 95.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.79% 82.86%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 83.19% 81.14%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.01% 95.56%
CHEMBL2885 P07451 Carbonic anhydrase III 82.90% 87.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.46% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.17% 97.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.42% 96.67%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 80.94% 97.98%
CHEMBL3524 P56524 Histone deacetylase 4 80.73% 92.97%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.67% 93.81%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 163097122
LOTUS LTS0232100
wikiData Q105345209