Compound Detail

CHEMBL4874549

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CC(C)(C)Nc1nc(N[C@H]2CC[C@H](O)CC2)ncc1C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4874549
Phase	Preclinical
Structure Type	MOL
InChI Key	BLWZIEOGNLHMEX-MGCOHNPYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.4

MW (Da)

1.50

ALogP

HBA

HBD

113.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	7.89	7.89	13.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	7.75	7.75	18.0	1
Mitogen-activated protein kinase 8 CHEMBL1795174	IC50	6.46	6.46	350.0	1

Parameter	Value	Units	Species
AUC	21456.52	ng.hr.mL-1	Rattus norvegicus
CL	11.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 8	IC50	=	13.0	nM	7.89	Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULig...	34894681
Mitogen-activated protein kinase 9	IC50	=	18.0	nM	7.75	Inhibition of JNK2 (unknown origin) assessed as reduction in phosphorylated ULig...	34894681
Mitogen-activated protein kinase 8	IC50	=	350.0	nM	6.46	Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosp...	34894681

PubMed	DOI	Target Context	# Activities
34894681	10.1021/acs.jmedchem.1c01716	ADMET	4
34894681	10.1021/acs.jmedchem.1c01716	Mitogen-activated protein kinase 8	2
34894681	10.1021/acs.jmedchem.1c01716	Mitogen-activated protein kinase 9	1

Data from ChEMBL 36 via Core Engine