Molecule

5-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol

AlkaPlorer ID: AK093727

Synonym: None

IUPAC Name: 5-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol

Structure

SMILES: CCN(CC)CC1=CC=C(NC2=CC=NC3=CC(Cl)=CC=C23)C=C1O

InChI: InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

InChIKey: QGFYFOHMBDMGBZ-UHFFFAOYSA-N

Reference

Khayanolides, rearranged phragmalin limonoid antifeedants from Khaya senegalensis

PubChem CID: 2166

COCONUT: CNP0339346

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 355.8690000000001

TPSA？: 48.39

MolLogP？: 5.179200000000004

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Canis lupus familiaris	Canis familiaris	CL	151.0	mL.min-1.kg-1	10.1021/jm8012618
Homo sapiens	Cytochrome P450 1A2	IC50	23000.0	nM	10.1021/jm8012618
Homo sapiens	Cytochrome P450 1A2	IC50	23000.0	nM	10.1021/jm8012757
Homo sapiens	Cytochrome P450 2C19	IC50	39000.0	nM	10.1021/jm8012618
Homo sapiens	Cytochrome P450 2C19	IC50	39000.0	nM	10.1021/jm8012757
Homo sapiens	Cytochrome P450 2C8	IC50	13000.0	nM	10.1021/jm8012618
Homo sapiens	Cytochrome P450 2C8	IC50	13000.0	nM	10.1021/jm8012757
Homo sapiens	Cytochrome P450 2C9	IC50	75000.0	nM	10.1021/jm8012618
Homo sapiens	Cytochrome P450 2C9	IC50	75000.0	nM	10.1021/jm8012757
Homo sapiens	Cytochrome P450 2D6	IC50	7000.0	nM	10.1021/jm8012618
Homo sapiens	Cytochrome P450 2D6	IC50	7000.0	nM	10.1021/jm8012757
Homo sapiens	Cytochrome P450 3A4	IC50	100000.0	nM	10.1021/jm8012618
Homo sapiens	Cytochrome P450 3A4	IC50	100000.0	nM	10.1021/jm8012757
Homo sapiens	Cytochrome P450 3A4	IC50	nan	None	10.1021/jm8012618
Homo sapiens	Cytochrome P450 3A4	IC50	nan	None	10.1021/jm8012757
Homo sapiens	HepG2	TC50	nan	None	10.1021/jm300831b
Homo sapiens	HERG	IC50	3900.0	nM	10.1021/jm8012618
Homo sapiens	Histone deacetylase 6	Inhibition	-13.36	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	0.37	%	10.6019/CHEMBL4808148
Homo sapiens	K562	IC50	nan	None	10.1016/j.bmc.2008.05.068
Homo sapiens	Liver microsomes	CL	3.3	mL.min-1.g-1	10.1021/jm8012757
Macaca mulatta	Rhesus monkey	Activity	nan	None	10.1021/jm8012618
Macaca mulatta	Rhesus monkey	CL	nan	None	10.1021/jm8012618
Macaca mulatta	Rhesus monkey	F	nan	%	10.1021/jm8012618
Mus musculus	Mus musculus	CL	219.0	mL.min-1.kg-1	10.1021/jm8012618
Mus musculus	Mus musculus	CL	219.0	mL.min-1.kg-1	10.1021/jm8012757
Mus musculus	Mus musculus	F	21.0	%	10.1021/jm8012618
Mus musculus	Mus musculus	F	21.0	%	10.1021/jm8012757
Mus musculus	NIH3T3	TC50	nan	None	10.1021/jm300831b
Plasmodium berghei	Plasmodium berghei	ED50	3.7	mg.kg-1	10.1021/jm8012618
Plasmodium berghei	Plasmodium berghei	ED50	3.7	mg.kg-1	10.1021/jm8012757
Plasmodium berghei	Plasmodium berghei	ED90	5.3	mg kg-1	10.1021/jm8012618
Plasmodium berghei	Plasmodium berghei	ED90	5.3	mg kg-1	10.1021/jm8012757
Plasmodium falciparum	Plasmodium falciparum	IC50	4.3	nM	10.1016/j.ejmech.2007.03.008
Plasmodium falciparum	Plasmodium falciparum	IC50	5.4	nM	10.1016/j.ejmech.2007.03.008
Plasmodium falciparum	Plasmodium falciparum	IC50	6.01	nM	10.1016/j.ejmech.2010.04.011
Plasmodium falciparum	Plasmodium falciparum	IC50	7.3	nM	10.1016/j.ejmech.2007.03.008
Plasmodium falciparum	Plasmodium falciparum	IC50	7.8	nM	10.1021/jm8012757
Plasmodium falciparum	Plasmodium falciparum	IC50	11.6	nM	10.1021/jm8012618
Plasmodium falciparum	Plasmodium falciparum	IC50	12.6	nM	10.1021/jm8012618
Plasmodium falciparum	Plasmodium falciparum	IC50	12.65	nM	10.1021/jm030796n
Plasmodium falciparum	Plasmodium falciparum	IC50	17.6	nM	10.1021/jm8012618
Plasmodium falciparum	Plasmodium falciparum	IC50	17.63	nM	10.1021/jm030796n
Plasmodium falciparum	Plasmodium falciparum	IC50	23.7	nM	10.1016/j.bmc.2008.05.068
Plasmodium falciparum	Plasmodium falciparum	IC50	27.0	nM	10.1021/jm300831b
Plasmodium falciparum	Plasmodium falciparum	IC50	30.2	nM	10.1016/j.bmc.2008.05.068
Plasmodium falciparum	Plasmodium falciparum	IC50	31.0	nM	10.1021/jm300831b
Plasmodium falciparum	Plasmodium falciparum	Ratio IC50	1.1	None	10.1021/jm300831b
Plasmodium falciparum	Plasmodium falciparum	Ratio IC50	1.3	None	10.1016/j.bmc.2008.05.068
Plasmodium falciparum	Plasmodium falciparum	Ratio IC50	17.6	None	10.1016/j.bmc.2008.05.068
Plasmodium yoelii	Plasmodium yoelii	Activity	40.0	mg kg-1	10.1021/jm8012757
Plasmodium yoelii	Plasmodium yoelii	Activity	nan	None	10.1021/jm8012618
Plasmodium yoelii	Plasmodium yoelii	ED50	1.6	mg.kg-1	10.1021/jm8012757
Plasmodium yoelii	Plasmodium yoelii	ED50	2.65	mg.kg-1	10.1021/jm030796n
Plasmodium yoelii	Plasmodium yoelii	ED50	5.2	mg.kg-1	10.1021/jm8012757
Plasmodium yoelii	Plasmodium yoelii	ED90	7.6	mg kg-1	10.1021/jm8012757
Rattus norvegicus	Liver microsomes	CL	11.0	mL.min-1.g-1	10.1021/jm8012757
Rattus norvegicus	Rattus norvegicus	CL	89.0	mL.min-1.kg-1	10.1021/jm8012618
Rattus norvegicus	Rattus norvegicus	CL	89.2	mL.min-1.kg-1	10.1021/jm8012757
Rattus norvegicus	Rattus norvegicus	F	17.0	%	10.1021/jm8012618
Rattus norvegicus	Rattus norvegicus	F	17.0	%	10.1021/jm8012757
None	ADMET	CC50	8000.0	nM	10.1016/j.ejmech.2007.03.008
None	ADMET	CL	21.0	mL.min-1.g-1	10.1021/jm8012757
None	ADMET	CL	23.0	mL.min-1.g-1	10.1021/jm8012757
None	ADMET	CL	41.0	mL.min-1.g-1	10.1021/jm8012757
None	ADMET	IC50	nan	None	10.1016/j.bmc.2008.05.068
None	Unchecked	ED50	1.6	mg.kg-1	10.1016/j.ejmech.2010.04.011
None	Unchecked	Ratio CC50/IC50	1096.0	None	10.1016/j.ejmech.2007.03.008
None	Unchecked	Ratio IC50	1.3	None	10.1016/j.bmc.2008.05.068