Compound Detail

CHEMBL111403

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CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(F)c2)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL111403
Phase	Preclinical
Structure Type	MOL
InChI Key	RRTXHGDCNJPJLH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

303.3

MW (Da)

4.14

ALogP

HBA

HBD

41.6

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase p38 CHEMBL2094115	IC50	6.52	5.83	300.0	3
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.25	6.25	559.0	1
Blood CHEMBL613416	IC50	4.52	4.52	29900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase p38	IC50	=	300.0	nM	6.52	Inhibitory activity against induction of IL-1-beta release in PBMCs	12852754
Mitogen-activated protein kinase 14	IC50	=	559.0	nM	6.25	Inhibition of p38alpha	18578517
MAP kinase p38	IC50	=	2800.0	nM	5.55	Inhibitory activity against TNF-alpha release in PBM cells	12852754
MAP kinase p38	IC50	=	3800.0	nM	5.42	Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10...	12852754
Blood	IC50	=	29900.0	nM	4.52	Inhibition of TNFalpha release in human whole blood	18578517

PubMed	DOI	Target Context	# Activities
12852754	10.1021/jm030766k	MAP kinase p38	3
18578517	10.1021/jm701529q	Blood	2
18578517	10.1021/jm701529q	Mitogen-activated protein kinase 14	1

Data from ChEMBL 36 via Core Engine