Compound Detail

CHEMBL1938764

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CCNC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1938764
Phase	Preclinical
Structure Type	MOL
InChI Key	PHHKWHBPRKFKKF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.5

MW (Da)

3.82

ALogP

HBA

HBD

71.3

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.24

Kd 2 meas. best 8.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	Kd	8.48	8.48	3.3	2
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.24	7.24	58.0	1
PBMC CHEMBL613107	IC50	7.24	7.24	58.0	1

Parameter	Value	Units	Species
T1/2	0.01	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	Kd	=	3.3	nM	8.48	Binding affinity to p38alpha MAPK by surface plasmon resonance method	21888439
Mitogen-activated protein kinase 14	Kd	=	3.3	nM	8.48	Binding affinity to P38alpha MAPK (unknown origin) assessed as dissociation cons...	31445234
PBMC	IC50	=	58.0	nM	7.24	Antiinflammatory activity in LPS-stimulated human isolated PBMC assessed as inhi...	21888439
Mitogen-activated protein kinase 14	IC50	=	58.0	nM	7.24	Inhibition of P38alpha MAPK (unknown origin)	31445234

PubMed	DOI	Target Context	# Activities
21888439	10.1021/jm200677b	Mitogen-activated protein kinase 14	3
31445234	10.1016/j.ejmech.2019.111624	Mitogen-activated protein kinase 14	2
21888439	10.1021/jm200677b	Mitogen-activated protein kinase kinase kinase kinase 4	1
21888439	10.1021/jm200677b	PBMC	1

Data from ChEMBL 36 via Core Engine