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7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

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 923b87e9-b3df-45c5-bbd2-e005e549440f
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name 7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H15BrN4/c16-9-1-2-11-12-3-4-18-14(6-10-7-17-8-19-10)15(12)20-13(11)5-9/h1-2,5,7-8,14,18,20H,3-4,6H2,(H,17,19)
InChI Key YEMKOGHBIUALJS-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H15BrN4
Molecular Weight 331.21 g/mol
Exact Mass 330.04801 g/mol
Topological Polar Surface Area (TPSA) 56.50 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.08
H-Bond Acceptor 2
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9651 96.51%
Caco-2 + 0.7136 71.36%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Nucleus 0.3649 36.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8872 88.72%
OATP1B3 inhibitior + 0.9441 94.41%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.4926 49.26%
P-glycoprotein inhibitior - 0.7979 79.79%
P-glycoprotein substrate - 0.5990 59.90%
CYP3A4 substrate + 0.5439 54.39%
CYP2C9 substrate - 0.8176 81.76%
CYP2D6 substrate + 0.3661 36.61%
CYP3A4 inhibition + 0.5503 55.03%
CYP2C9 inhibition - 0.6717 67.17%
CYP2C19 inhibition - 0.7553 75.53%
CYP2D6 inhibition + 0.6124 61.24%
CYP1A2 inhibition + 0.6590 65.90%
CYP2C8 inhibition + 0.7474 74.74%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7169 71.69%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9874 98.74%
Skin irritation - 0.7387 73.87%
Skin corrosion - 0.9073 90.73%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7392 73.92%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8371 83.71%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8913 89.13%
Acute Oral Toxicity (c) III 0.5387 53.87%
Estrogen receptor binding + 0.6856 68.56%
Androgen receptor binding + 0.6831 68.31%
Thyroid receptor binding + 0.5794 57.94%
Glucocorticoid receptor binding - 0.5621 56.21%
Aromatase binding + 0.7816 78.16%
PPAR gamma + 0.7215 72.15%
Honey bee toxicity - 0.8264 82.64%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8024 80.24%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.70% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.82% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.28% 93.40%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 95.47% 96.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.72% 97.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.64% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.26% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 92.75% 98.59%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 92.70% 93.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.63% 91.11%
CHEMBL3038469 P24941 CDK2/Cyclin A 91.76% 91.38%
CHEMBL240 Q12809 HERG 91.33% 89.76%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.54% 89.05%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.29% 95.56%
CHEMBL2535 P11166 Glucose transporter 89.42% 98.75%
CHEMBL202 P00374 Dihydrofolate reductase 88.36% 89.92%
CHEMBL1937 Q92769 Histone deacetylase 2 88.28% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.47% 88.56%
CHEMBL1781 P11387 DNA topoisomerase I 87.41% 97.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.22% 95.89%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 85.67% 85.49%
CHEMBL2000 P03952 Plasma kallikrein 85.32% 93.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.29% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.54% 92.94%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.90% 90.71%
CHEMBL1952 P04818 Thymidylate synthase 82.69% 93.53%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 80.91% 85.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.90% 83.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.47% 95.56%

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 10088062
LOTUS LTS0213299
wikiData Q105347308