Compound Detail

CHEMBL1688215

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Nc1nccc(-c2ccc3c(N)n[nH]c3c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1688215
Phase	Preclinical
Structure Type	MOL
InChI Key	QVWIVWPIJUYRRF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

226.2

MW (Da)

1.18

ALogP

HBA

HBD

106.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 15 meas. best 7.0

EC50 1 meas. best 5.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	7.0	7.0	100.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.55	6.55	280.0	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	IC50	6.43	6.415	370.0	2
Aurora kinase A CHEMBL4722	IC50	6.41	6.405	390.0	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.08	6.08	840.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.0	6.0	990.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	5.8	5.8	1584.9	1
TGF-beta receptor type-1 CHEMBL4439	IC50	5.8	5.8	1584.9	1
Aurora kinase B CHEMBL2185	IC50	5.5	5.48	3162.3	2
Trypanosoma brucei brucei CHEMBL612851	EC50	5.5	5.5	3162.3	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	5.4	5.4	4000.0	1
Mitogen-activated protein kinase kinase kinase 5 CHEMBL5285	IC50	5.25	5.25	5690.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	IC50	5.2	5.2	6340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	100.0	nM	7.0	Inhibition of IKK1	24900229
Cyclin-dependent kinase 2	IC50	=	280.0	nM	6.55	Inhibition of CDK2	24900229
3-phosphoinositide-dependent protein kinase 1	IC50	=	370.0	nM	6.43	Inhibition of human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mi...	24900229
Aurora kinase A	IC50	=	390.0	nM	6.41	Inhibition of Aurora A	24900229
3-phosphoinositide-dependent protein kinase 1	IC50	=	398.11	nM	6.4	Inhibition of PDK1	21341675
Aurora kinase A	IC50	=	398.11	nM	6.4	Inhibition of aurora A	21341675
Vascular endothelial growth factor receptor 2	IC50	=	840.0	nM	6.08	Inhibition of VEGFR2	24900229
Tyrosine-protein kinase JAK3	IC50	=	990.0	nM	6.0	Inhibition of JAK3	24900229
TGF-beta receptor type-1	IC50	=	1584.89	nM	5.8	Inhibition of ALK5	21341675
Rho-associated protein kinase 1	IC50	=	1584.89	nM	5.8	Inhibition of ROCK1	21341675
Trypanosoma brucei brucei	EC50	=	3162.28	nM	5.5	Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ...	31670951
Aurora kinase B	IC50	=	3162.28	nM	5.5	Inhibition of aurora B	21341675
Aurora kinase B	IC50	=	3480.0	nM	5.46	Inhibition of Aurora B	24900229
Tyrosine-protein kinase SYK	IC50	=	4000.0	nM	5.4	Inhibition of SYK	24900229
Mitogen-activated protein kinase kinase kinase 5	IC50	=	5690.0	nM	5.25	Inhibition of ASK1	24900229
Ribosomal protein S6 kinase beta-1	IC50	=	6340.0	nM	5.2	Inhibition of p70S6K	24900229

PubMed	DOI	Target Context	# Activities
31670951	10.1021/acs.jmedchem.9b01506	Schistosoma mansoni	3
24900229	10.1021/ml100136n	RAC-alpha serine/threonine-protein kinase	1
21341675	10.1021/jm101527u	Aurora kinase B	1
21341675	10.1021/jm101527u	Aurora kinase A	1
21341675	10.1021/jm101527u	3-phosphoinositide-dependent protein kinase 1	1
24900229	10.1021/ml100136n	Serine/threonine-protein kinase Sgk1	1
24900229	10.1021/ml100136n	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
24900229	10.1021/ml100136n	Mitogen-activated protein kinase 8	1
24900229	10.1021/ml100136n	Insulin receptor	1
24900229	10.1021/ml100136n	Insulin-like growth factor 1 receptor	1
24900229	10.1021/ml100136n	Serine/threonine-protein kinase Chk1	1
24900229	10.1021/ml100136n	3-phosphoinositide-dependent protein kinase 1	1
24900229	10.1021/ml100136n	Ribosomal protein S6 kinase beta-1	1
24900229	10.1021/ml100136n	Mitogen-activated protein kinase kinase kinase 5	1
24900229	10.1021/ml100136n	Tyrosine-protein kinase SYK	1
24900229	10.1021/ml100136n	Aurora kinase B	1
24900229	10.1021/ml100136n	Tyrosine-protein kinase JAK3	1
24900229	10.1021/ml100136n	Vascular endothelial growth factor receptor 2	1
24900229	10.1021/ml100136n	Aurora kinase A	1
24900229	10.1021/ml100136n	Cyclin-dependent kinase 2	1

Data from ChEMBL 36 via Core Engine