Compound Detail

CHEMBL5185000

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COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5185000
Phase	Preclinical
Structure Type	MOL
InChI Key	HDBIRBUHIXXLDF-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.4

MW (Da)

3.34

ALogP

HBA

HBD

123.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 9.0

Ki 1 meas. best 9.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
AP2-associated protein kinase 1 CHEMBL5169154	Ki	9.82	9.82	0.1	1
AP2-associated protein kinase 1 CHEMBL3830	IC50	9.0	9.0	1.0	1
Nuclear receptor subfamily 2 group C member 2 CHEMBL5716	IC50	6.58	6.58	260.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.23	6.23	590.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	6.05	6.05	900.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	5.96	5.96	1100.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	5.77	5.77	1700.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.66	5.66	2200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
AP2-associated protein kinase 1	Ki	=	0.15	nM	9.82	Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed...	35261239
AP2-associated protein kinase 1	IC50	=	1.0	nM	9.0	Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle...	35261239
Nuclear receptor subfamily 2 group C member 2	IC50	=	260.0	nM	6.58	Inhibition of TAK (unknown origin)	35261239
Dual specificity protein kinase CLK4	IC50	=	590.0	nM	6.23	Inhibition of CLK4 (unknown origin)	35261239
MAP kinase-interacting serine/threonine-protein kinase 2	IC50	=	900.0	nM	6.05	Inhibition of MNK2 (unknown origin)	35261239
Rho-associated protein kinase 2	IC50	=	1100.0	nM	5.96	Inhibition of ROCK2 (unknown origin)	35261239
Dual specificity protein kinase CLK1	IC50	=	1700.0	nM	5.77	Inhibition of CLK1 (unknown origin)	35261239
Cytochrome P450 3A4	IC50	=	2200.0	nM	5.66	Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH...	35261239

PubMed	DOI	Target Context	# Activities
35261239	10.1021/acs.jmedchem.1c02132	ADMET	4
35261239	10.1021/acs.jmedchem.1c02132	AP2-associated protein kinase 1	2
35261239	10.1021/acs.jmedchem.1c02132	Cytochrome P450 3A4	1
35261239	10.1021/acs.jmedchem.1c02132	MAP kinase-interacting serine/threonine-protein kinase 2	1
35261239	10.1021/acs.jmedchem.1c02132	Rho-associated protein kinase 2	1
35261239	10.1021/acs.jmedchem.1c02132	Dual specificity protein kinase CLK1	1
35261239	10.1021/acs.jmedchem.1c02132	Dual specificity protein kinase CLK4	1
35261239	10.1021/acs.jmedchem.1c02132	Nuclear receptor subfamily 2 group C member 2	1

Data from ChEMBL 36 via Core Engine