Compound Detail

CHEMBL1738942

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CC(C)(C)c1cc(NC(=O)Nc2nccs2)n(-c2ccc(CC(=O)O)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1738942
Phase	Preclinical
Structure Type	MOL
InChI Key	RBPOVRMRESQJOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

3.90

ALogP

HBA

HBD

109.1

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.87

Kd 1 meas. best 6.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.87	6.87	135.0	1
Mitogen-activated protein kinase 14 CHEMBL260	Kd	6.71	6.71	196.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	6.09	5.565	820.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	135.0	nM	6.87	Inhibition of N-terminus His-tagged human p38alpha expressed in Escherichia coli...	22154891
Mitogen-activated protein kinase 14	Kd	=	196.0	nM	6.71	Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichi...	22154891
Discoidin domain-containing receptor 2	IC50	=	820.0	nM	6.09	Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before...	24754677
Discoidin domain-containing receptor 2	IC50	=	9170.0	nM	5.04	Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su...	24754677

PubMed	DOI	Target Context	# Activities
22154891	10.1016/j.ejmech.2011.11.019	Mitogen-activated protein kinase 14	3
24754677	10.1021/jm500167q	Discoidin domain-containing receptor 2	3

Data from ChEMBL 36 via Core Engine