Compound Detail

CHEMBL1738946

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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1738946
Phase	Preclinical
Structure Type	MOL
InChI Key	YHFISDMDEBLKPE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.5

MW (Da)

4.58

ALogP

HBA

HBD

71.8

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.94

Kd 2 meas. best 6.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	6.15	6.15	702.0	1
Mitogen-activated protein kinase 14 CHEMBL260	Kd	6.0	6.0	990.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	5.94	5.635	1150.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Discoidin domain-containing receptor 2	Kd	=	702.0	nM	6.15	Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 8...	24754677
Mitogen-activated protein kinase 14	Kd	=	990.0	nM	6.0	Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichi...	22154891
Discoidin domain-containing receptor 2	IC50	=	1150.0	nM	5.94	Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before...	24754677
Discoidin domain-containing receptor 2	IC50	=	4700.0	nM	5.33	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