Compound Detail

CHEMBL4848796

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CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@H]3CCC[C@H](O)C3)n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4848796
Phase	Preclinical
Structure Type	MOL
InChI Key	DNQLQDZACRVRIW-XUXIUFHCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.5

MW (Da)

1.66

ALogP

HBA

HBD

122.4

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	7.28	7.28	52.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	6.94	6.94	114.0	1
Mitogen-activated protein kinase 8 CHEMBL1795174	IC50	5.17	5.17	6800.0	1

Parameter	Value	Units	Species
AUC	-	-	Rattus norvegicus
CL	-	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 8	IC50	=	52.0	nM	7.28	Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULig...	34894681
Mitogen-activated protein kinase 9	IC50	=	114.0	nM	6.94	Inhibition of JNK2 (unknown origin) assessed as reduction in phosphorylated ULig...	34894681
Mitogen-activated protein kinase 8	IC50	=	6800.0	nM	5.17	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	6
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