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1-methyl-4-(1-methylpiperidin-2-yl)-9H-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 9980ff9e-fa6e-4ca2-bc4c-e51e42aa1d66
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name 1-methyl-4-(1-methylpiperidin-2-yl)-9H-pyrido[3,4-b]indole
SMILES (Canonical) CC1=NC=C(C2=C1NC3=CC=CC=C32)C4CCCCN4C
SMILES (Isomeric) CC1=NC=C(C2=C1NC3=CC=CC=C32)C4CCCCN4C
InChI InChI=1S/C18H21N3/c1-12-18-17(13-7-3-4-8-15(13)20-18)14(11-19-12)16-9-5-6-10-21(16)2/h3-4,7-8,11,16,20H,5-6,9-10H2,1-2H3
InChI Key MRNHNZZRLSDJTQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H21N3
Molecular Weight 279.40 g/mol
Exact Mass 279.173547683 g/mol
Topological Polar Surface Area (TPSA) 31.90 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.18
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-methyl-4-(1-methylpiperidin-2-yl)-9H-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 + 0.9919 99.19%
Caco-2 + 0.5737 57.37%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5389 53.89%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.9172 91.72%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.7610 76.10%
P-glycoprotein substrate + 0.5216 52.16%
CYP3A4 substrate + 0.6675 66.75%
CYP2C9 substrate - 0.5733 57.33%
CYP2D6 substrate + 0.6623 66.23%
CYP3A4 inhibition + 0.6346 63.46%
CYP2C9 inhibition - 0.8863 88.63%
CYP2C19 inhibition - 0.8020 80.20%
CYP2D6 inhibition - 0.7226 72.26%
CYP1A2 inhibition - 0.7130 71.30%
CYP2C8 inhibition - 0.6095 60.95%
CYP inhibitory promiscuity - 0.5175 51.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7547 75.47%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9982 99.82%
Skin irritation - 0.5902 59.02%
Skin corrosion - 0.8811 88.11%
Ames mutagenesis + 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7657 76.57%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5553 55.53%
skin sensitisation - 0.9242 92.42%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8853 88.53%
Acute Oral Toxicity (c) II 0.6313 63.13%
Estrogen receptor binding - 0.5160 51.60%
Androgen receptor binding + 0.7415 74.15%
Thyroid receptor binding + 0.6057 60.57%
Glucocorticoid receptor binding + 0.6370 63.70%
Aromatase binding - 0.5660 56.60%
PPAR gamma - 0.5050 50.50%
Honey bee toxicity - 0.9374 93.74%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.7700 77.00%
Fish aquatic toxicity + 0.9485 94.85%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.37% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.74% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.77% 98.95%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 93.11% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.60% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.38% 88.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.95% 93.99%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.88% 99.18%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.83% 93.65%
CHEMBL3524 P56524 Histone deacetylase 4 89.22% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.14% 85.14%
CHEMBL2535 P11166 Glucose transporter 88.42% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.84% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 87.22% 92.98%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 86.77% 95.50%
CHEMBL228 P31645 Serotonin transporter 86.60% 95.51%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.48% 89.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 84.86% 96.25%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.42% 96.39%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.29% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.74% 99.23%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.57% 85.49%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.21% 92.67%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.90% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.65% 97.09%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 82.46% 96.47%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.44% 97.64%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.18% 98.33%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.74% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.94% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.73% 93.40%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.67% 97.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.67% 89.62%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.53% 98.46%
CHEMBL1938212 Q9UPP1 Histone lysine demethylase PHF8 80.49% 98.33%

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.
Carex brevicollis

Cross-Links

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PubChem 163029272
LOTUS LTS0029299
wikiData Q105170738