Compound Detail

CHEMBL321415

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CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@@H](C)c3ccccc3)c2)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL321415
Phase	Preclinical
Structure Type	MOL
InChI Key	VXPWQNBKEIVYIS-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

6.17

ALogP

HBA

HBD

53.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase p38 CHEMBL2094115	IC50	7.36	6.6133	44.0	3
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.3	6.505	50.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase p38	IC50	=	44.0	nM	7.36	Inhibitory activity against induction of IL-1-beta release in PBMCs	12852754
Mitogen-activated protein kinase 14	IC50	=	50.0	nM	7.3	Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of...	21449619
MAP kinase p38	IC50	=	370.0	nM	6.43	Inhibitory activity against TNF-alpha release in PBM cells	12852754
MAP kinase p38	IC50	=	900.0	nM	6.05	Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10...	12852754
Mitogen-activated protein kinase 14	IC50	=	1930.0	nM	5.71	Inhibition of p38 alpha MAPK in human whole blood assessed as suppression of LPS...	21449619

PubMed	DOI	Target Context	# Activities
21449619	10.1021/jm101623p	Mitogen-activated protein kinase 14	4
12852754	10.1021/jm030766k	MAP kinase p38	3
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine