Compound Detail

CHEMBL4872066

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C[C@@H]1CC[C@@H](Nc2nc(NC3(C)CC3)ncc2C(N)=O)C[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4872066
Phase	Preclinical
Structure Type	MOL
InChI Key	SAAFPELODWNTEY-CKYFFXLPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.4

MW (Da)

1.50

ALogP

HBA

HBD

113.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	7.96	7.96	11.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	7.68	7.68	21.0	1
Mitogen-activated protein kinase 8 CHEMBL1795174	IC50	6.26	6.26	550.0	1

Parameter	Value	Units	Species
AUC	13606.87	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	=	11.0	nM	7.96	Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULig...	34894681
Mitogen-activated protein kinase 9	IC50	=	21.0	nM	7.68	Inhibition of JNK2 (unknown origin) assessed as reduction in phosphorylated ULig...	34894681
Mitogen-activated protein kinase 8	IC50	=	550.0	nM	6.26	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