Molecule

Sid56317899

AlkaPlorer ID: AK015835

Synonym: None

IUPAC Name: 1-ethyl-9H-pyrido[3,4-b]indole

Structure

SMILES: CCC1=NC=CC2=C1NC1=CC=CC=C12

InChI: InChI=1S/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,15H,2H2,1H3

InChIKey: YTQRHYCHEIXUIU-UHFFFAOYSA-N

Reference

Alkaloids and quassinoids from Ailanthus malabarica

PubChem CID: 5324325

CAS: 20127-61-1

LOTUS: LTS0216772

COCONUT: CNP0239760

data_source: manually

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Quassia undulata	Quassia	Simaroubaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 196.253

TPSA？: 28.68

MolLogP？: 3.278500000000001

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Amorphotheca resinae	Amorphotheca resinae	MIC	30.0	ug	10.1021/np50076a023
Bacillus subtilis	Bacillus subtilis	MIC	7.5	ug	10.1021/np50076a023
Bacillus subtilis	Bacillus subtilis	MID	7.5	ug ml-1	10.1021/np8007655
Candida albicans	Candida albicans	MIC	1.9	ug	10.1021/np50076a023
Candida albicans	Candida albicans	MID	1.9	ug ml-1	10.1021/np8007655
Escherichia coli	Escherichia coli	MIC	120.0	ug	10.1021/np50076a023
Homo sapiens	Chromobox protein homolog 1	Potency	89125.1	nM	None
Homo sapiens	GABA-A receptor; anion channel	IC50	251188.64	nM	10.1021/jm970488n
Homo sapiens	Geminin	Potency	2909.3	nM	None
Homo sapiens	HEK293	Activity	35.0	%	10.1021/acs.jnatprod.9b00933
Homo sapiens	HEK293	IC50	40000.0	nM	10.1021/acs.jnatprod.9b00933
Homo sapiens	Protein-tyrosine phosphatase 1B	Inhibition	30.2	%	10.1016/j.bmcl.2015.03.014
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	14581.0	nM	None
Homo sapiens	Vitamin D receptor	Potency	89125.1	nM	None
Human alphaherpesvirus 1	Human alphaherpesvirus 1	IZ	nan	None	10.1021/np50076a023
Mus musculus	P388	IC50	12.5	ug.mL-1	10.1021/np8007655
Mus musculus	P388	IC50	25.0	ug.mL-1	10.1021/np50076a023
Mus musculus	Short transient receptor potential channel 4	EC50	2985.3	nM	None
Plasmodium falciparum	Plasmodium falciparum	IC50	18000.0	nM	10.1021/acs.jnatprod.9b00933
Plasmodium falciparum	Plasmodium falciparum	Potency	11689.1	nM	None
Poliovirus 1	Poliovirus 1	IZ	nan	None	10.1021/np50076a023
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	60.0	ug	10.1021/np50076a023
Rattus norvegicus	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	AC50	5668.0	nM	None
Rattus norvegicus	GABA-A receptor; anion channel	IC50	250000.0	nM	10.1021/jm00171a007
Rattus norvegicus	GABA-A receptor; anion channel	IC50	250034.54	nM	10.1021/jm00072a012
Rattus norvegicus	GABA-A receptor; anion channel	IC50	250034.54	nM	10.1021/jm950589q
Rattus norvegicus	Thioredoxin reductase 1, cytoplasmic	Potency	56234.1	nM	None
Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	1.9	ug	10.1021/np50076a023
Trichophyton mentagrophytes	Trichophyton mentagrophytes	MID	1.9	ug ml-1	10.1021/np8007655
None	ADMET	IZ	nan	None	10.1021/np50076a023
None	Unchecked	EC50	50000.0	nM	None
None	Unchecked	IC50	123290.0	nM	None
None	Unchecked	IC50	251188.64	nM	10.1007/s00044-008-9111-6
None	Unchecked	IC50	251188.64	nM	10.1016/j.ejmech.2007.09.004
None	Unchecked	IC50	251188.64	nM	10.1016/j.ejmech.2008.01.030
None	Unchecked	Potency	11220.2	nM	None