Compound Detail

CHEMBL5770842

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Cc1ccc2[nH]nc(-c3ccc(C(N)=O)cc3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5770842
Phase	Preclinical
Structure Type	MOL
InChI Key	OPXYKOZRBJVVTD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

251.3

MW (Da)

2.64

ALogP

HBA

HBD

71.8

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity mitogen-activated protein kinase kinase 4 CHEMBL2897	IC50	6.7	6.4133	200.0	3
Mitogen-activated protein kinase 6 CHEMBL5121	IC50	5.68	5.68	2100.0	1
Unchecked CHEMBL612545	IC50	5.43	5.43	3700.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	5.41	5.41	3900.0	1
MAP kinase-activated protein kinase 3 CHEMBL4670	IC50	5.39	5.39	4100.0	1
MAP kinase-activated protein kinase 2 CHEMBL2208	IC50	5.21	5.21	6100.0	1
MAP kinase-activated protein kinase 5 CHEMBL3094	IC50	4.72	4.72	19000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity mitogen-activated protein kinase kinase 4	IC50	=	200.0	nM	6.7	ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length...	-
Dual specificity mitogen-activated protein kinase kinase 4	IC50	=	510.0	nM	6.29	ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length...	-
Dual specificity mitogen-activated protein kinase kinase 4	IC50	=	560.0	nM	6.25	ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length...	-
Mitogen-activated protein kinase 6	IC50	=	2100.0	nM	5.68	ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length...	-
Unchecked	IC50	=	3700.0	nM	5.43	ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length...	-
Mitogen-activated protein kinase 1	IC50	=	3900.0	nM	5.41	ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length...	-
MAP kinase-activated protein kinase 3	IC50	=	4100.0	nM	5.39	ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length...	-
MAP kinase-activated protein kinase 2	IC50	=	6100.0	nM	5.21	ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length...	-
MAP kinase-activated protein kinase 5	IC50	=	19000.0	nM	4.72	ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length...	-

Data from ChEMBL 36 via Core Engine