Compound Detail

CHEMBL5188433

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5188433
Phase	Preclinical
Structure Type	MOL
InChI Key	PFMMJDPMFCVRCB-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.9

MW (Da)

4.12

ALogP

HBA

HBD

99.4

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 9.4

Ki 1 meas. best 9.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
AP2-associated protein kinase 1 CHEMBL5169154	Ki	9.96	9.96	0.1	1
AP2-associated protein kinase 1 CHEMBL3830	IC50	9.4	8.89	0.4	2
BMP-2-inducible protein kinase CHEMBL4522	IC50	8.22	8.22	6.0	1
Nuclear receptor subfamily 2 group C member 2 CHEMBL5716	IC50	6.92	6.92	120.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.13	6.13	740.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	5.96	5.96	1100.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	IC50	5.89	5.89	1300.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	5.75	5.74	1800.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
AP2-associated protein kinase 1	Ki	=	0.11	nM	9.96	Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed...	35261239
AP2-associated protein kinase 1	IC50	=	0.4	nM	9.4	Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle...	35261239
AP2-associated protein kinase 1	IC50	=	4.2	nM	8.38	Inhibition of full length human AAK1 expressed in HEK293F cells assessed as supp...	35261239
BMP-2-inducible protein kinase	IC50	=	6.0	nM	8.22	Inhibition of BIKE (unknown origin)	35261239
Nuclear receptor subfamily 2 group C member 2	IC50	=	120.0	nM	6.92	Inhibition of TAK (unknown origin)	35261239
Dual specificity protein kinase CLK4	IC50	=	740.0	nM	6.13	Inhibition of CLK4 (unknown origin)	35261239
Rho-associated protein kinase 2	IC50	=	1100.0	nM	5.96	Inhibition of ROCK2 (unknown origin)	35261239
Homeodomain-interacting protein kinase 4	IC50	=	1300.0	nM	5.89	Inhibition of HIPK4 (unknown origin)	35261239
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	1800.0	nM	5.75	Inhibition of MEK1 (unknown origin)	35261239
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	1860.0	nM	5.73	Inhibition of MAP2K1 (unknown origin)	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	3
35261239	10.1021/acs.jmedchem.1c02132	Dual specificity mitogen-activated protein kinase kinase 1	2
35261239	10.1021/acs.jmedchem.1c02132	Cytochrome P450 3A4	1
35261239	10.1021/acs.jmedchem.1c02132	BMP-2-inducible protein kinase	1
35261239	10.1021/acs.jmedchem.1c02132	Homeodomain-interacting protein kinase 4	1
35261239	10.1021/acs.jmedchem.1c02132	Rho-associated protein kinase 2	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