Compound Detail

CHEMBL513703

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CC(C)(C)C(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL513703
Phase	Preclinical
Structure Type	MOL
InChI Key	QVJYGMLAIWRCFT-IHDYSDQQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.4

MW (Da)

3.64

ALogP

HBA

HBD

102.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase 17B CHEMBL3980	IC50	7.68	7.68	21.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	IC50	7.5	7.5	32.0	1
Death-associated protein kinase 3 CHEMBL2468	IC50	6.16	6.16	700.0	1
Death-associated protein kinase 1 CHEMBL2558	IC50	6.16	6.16	700.0	1
Death-associated protein kinase 2 CHEMBL3123	IC50	6.08	6.08	830.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	IC50	5.55	5.55	2800.0	1
HT-1080 CHEMBL614580	IC50	5.38	5.38	4200.0	1
A549 CHEMBL392	IC50	5.19	5.19	6400.0	1
Unchecked CHEMBL612545	IC50	5.19	5.19	6400.0	1
SNU-638 CHEMBL614935	IC50	5.19	5.19	6500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase 17B	IC50	=	21.0	nM	7.68	Inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated ...	27106709
Serine/threonine-protein kinase 17A	IC50	=	32.0	nM	7.5	Inhibition of DRAK1 (unknown origin)	27106709
Death-associated protein kinase 3	IC50	=	700.0	nM	6.16	Inhibition of DAPK3 (unknown origin)	27106709
Death-associated protein kinase 1	IC50	=	700.0	nM	6.16	Inhibition of DAPK1 (unknown origin)	27106709
Death-associated protein kinase 2	IC50	=	830.0	nM	6.08	Inhibition of DAPK2 (unknown origin)	27106709
Maternal embryonic leucine zipper kinase	IC50	=	2800.0	nM	5.55	Inhibition of MELK (unknown origin) using peptide substrate incubated for 30 min...	27106709
HT-1080	IC50	=	4200.0	nM	5.38	Antiproliferative activity against human HT-1080 cells assessed as cell growth i...	34161865
A549	IC50	=	6400.0	nM	5.19	Antiproliferative activity against human A549 cells assessed as cell growth inhi...	34161865
SNU-638	IC50	=	6500.0	nM	5.19	Antiproliferative activity against human SNU-638 cells assessed as cell growth i...	34161865
Unchecked	IC50	=	6400.0	nM	5.19	Cytotoxicity against rat RK3E cells harboring RAS assessed as cell growth inhibi...	34161865

PubMed	DOI	Target Context	# Activities
27106709	10.1016/j.bmcl.2016.03.111	Epidermal growth factor receptor	2
34161865	10.1016/j.ejmech.2021.113652	Unchecked	1
19282173	10.1016/j.bmcl.2009.02.083	Molecular identity unknown	1
34161865	10.1016/j.ejmech.2021.113652	HT-1080	1
34161865	10.1016/j.ejmech.2021.113652	SNU-638	1
34161865	10.1016/j.ejmech.2021.113652	A549	1
27106709	10.1016/j.bmcl.2016.03.111	Unchecked	1
27106709	10.1016/j.bmcl.2016.03.111	Serine/threonine-protein kinase 17B	1
27106709	10.1016/j.bmcl.2016.03.111	Serine/threonine-protein kinase 17A	1
27106709	10.1016/j.bmcl.2016.03.111	Death-associated protein kinase 1	1
27106709	10.1016/j.bmcl.2016.03.111	Death-associated protein kinase 2	1
27106709	10.1016/j.bmcl.2016.03.111	Death-associated protein kinase 3	1
27106709	10.1016/j.bmcl.2016.03.111	Hepatocyte growth factor receptor	1
27106709	10.1016/j.bmcl.2016.03.111	ALK tyrosine kinase receptor	1
27106709	10.1016/j.bmcl.2016.03.111	Activated CDC42 kinase 1	1
27106709	10.1016/j.bmcl.2016.03.111	Maternal embryonic leucine zipper kinase	1
27106709	10.1016/j.bmcl.2016.03.111	Insulin receptor	1

Data from ChEMBL 36 via Core Engine