Compound Detail

CHEMBL1940504

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O=C(O)Cc1cccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2nc(CCOCc3ccccc3)cs2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1940504
Phase	Preclinical
Structure Type	MOL
InChI Key	IQMKTZJMVCUBEI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

545.7

MW (Da)

6.02

ALogP

HBA

HBD

118.4

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.42

Kd 2 meas. best 6.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	6.42	6.115	380.0	2
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	6.42	6.42	385.0	1
Mitogen-activated protein kinase 14 CHEMBL260	Kd	6.24	6.24	580.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Discoidin domain-containing receptor 2	IC50	=	380.0	nM	6.42	Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before...	24754677
Discoidin domain-containing receptor 2	Kd	=	385.0	nM	6.42	Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 8...	24754677
Mitogen-activated protein kinase 14	Kd	=	580.0	nM	6.24	Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichi...	22154891
Discoidin domain-containing receptor 2	IC50	=	1560.0	nM	5.81	Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su...	24754677

PubMed	DOI	Target Context	# Activities
24754677	10.1021/jm500167q	Discoidin domain-containing receptor 2	3
22154891	10.1016/j.ejmech.2011.11.019	Mitogen-activated protein kinase 14	1

Data from ChEMBL 36 via Core Engine