Compound Detail

CHEMBL5202142

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COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)F)n2)ccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5202142
Phase	Preclinical
Structure Type	MOL
InChI Key	SVNVPNHWFJFRLZ-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

408.4

MW (Da)

4.40

ALogP

HBA

HBD

99.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H26F2N4O3
MW	408.45
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	-0.87

Activity Summary

IC50 20 meas. best 9.1

Ki 1 meas. best 10.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
AP2-associated protein kinase 1 CHEMBL5169154	Ki	10.15	10.15	0.1	1
AP2-associated protein kinase 1 CHEMBL3830	IC50	9.1	9.0143	0.8	7
BMP-2-inducible protein kinase CHEMBL4522	IC50	7.7	7.7	20.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	6.92	6.92	120.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.85	6.85	140.0	1
Cyclin-G-associated kinase CHEMBL4355	IC50	6.8	6.8	160.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	6.43	6.43	370.0	1
Death-associated protein kinase 1 CHEMBL2558	IC50	6.25	6.25	560.0	1
Unchecked CHEMBL612545	IC50	6.21	6.1133	610.0	3
Homeodomain-interacting protein kinase 4 CHEMBL1075167	IC50	6.19	6.19	650.0	1
Death-associated protein kinase 3 CHEMBL2468	IC50	5.96	5.96	1100.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	IC50	5.89	5.89	1300.0	1
Myotonin-protein kinase CHEMBL5320	IC50	5.82	5.82	1500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
AP2-associated protein kinase 1	Ki	=	0.07	nM	10.15	Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed...	35261239
AP2-associated protein kinase 1	IC50	=	0.8	nM	9.1	Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle...	35261239
AP2-associated protein kinase 1	IC50	=	1.0	nM	9.0	AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi...	-
AP2-associated protein kinase 1	IC50	=	1.0	nM	9.0	AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi...	-
AP2-associated protein kinase 1	IC50	=	1.0	nM	9.0	Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a...	-
AP2-associated protein kinase 1	IC50	=	1.0	nM	9.0	AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi...	-
AP2-associated protein kinase 1	IC50	=	1.0	nM	9.0	AAK1 Kinase Assay: The assays were performed in U-bottom 384-well plates. The fi...	-
AP2-associated protein kinase 1	IC50	=	1.0	nM	9.0	Kinase Assay: The assays were performed in U-bottom 384-well plates. The final a...	-
BMP-2-inducible protein kinase	IC50	=	20.0	nM	7.7	Inhibition of BIKE (unknown origin)	35261239
MAP kinase-interacting serine/threonine-protein kinase 2	IC50	=	120.0	nM	6.92	Inhibition of MNK2 (unknown origin)	35261239
Rho-associated protein kinase 2	IC50	=	140.0	nM	6.85	Inhibition of ROCK2 (unknown origin)	35261239
Cyclin-G-associated kinase	IC50	=	160.0	nM	6.8	Inhibition of GAK (unknown origin)	35261239
Tyrosine-protein kinase JAK2	IC50	=	370.0	nM	6.43	Inhibition of JAK2 (unknown origin)	35261239
Death-associated protein kinase 1	IC50	=	560.0	nM	6.25	Inhibition of DAPK1 (unknown origin)	35261239
Unchecked	IC50	=	610.0	nM	6.21	Inhibition of MEK (unknown origin)	35261239
Homeodomain-interacting protein kinase 4	IC50	=	650.0	nM	6.19	Inhibition of HIPK4 (unknown origin)	35261239
Unchecked	IC50	=	680.0	nM	6.17	Inhibition of CK2A2 (unknown origin)	35261239
Death-associated protein kinase 3	IC50	=	1100.0	nM	5.96	Inhibition of DAPK3 (unknown origin)	35261239
Unchecked	IC50	=	1100.0	nM	5.96	Inhibition of MSPK1 (unknown origin)	35261239
Tyrosine-protein kinase receptor TYRO3	IC50	=	1300.0	nM	5.89	Inhibition of TYRO3 (unknown origin)	35261239

Literature References

PubMed	DOI	Target Context	# Activities
35261239	10.1021/acs.jmedchem.1c02132	ADMET	4
35261239	10.1021/acs.jmedchem.1c02132	Unchecked	3
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	BMP-2-inducible protein kinase	1
35261239	10.1021/acs.jmedchem.1c02132	Death-associated protein kinase 1	1
35261239	10.1021/acs.jmedchem.1c02132	Cyclin-G-associated kinase	1
35261239	10.1021/acs.jmedchem.1c02132	MAP kinase-interacting serine/threonine-protein kinase 2	1
35261239	10.1021/acs.jmedchem.1c02132	Death-associated protein kinase 3	1
35261239	10.1021/acs.jmedchem.1c02132	Homeodomain-interacting protein kinase 4	1
35261239	10.1021/acs.jmedchem.1c02132	Tyrosine-protein kinase JAK2	1
35261239	10.1021/acs.jmedchem.1c02132	Myotonin-protein kinase	1
35261239	10.1021/acs.jmedchem.1c02132	Rho-associated protein kinase 2	1
35261239	10.1021/acs.jmedchem.1c02132	Tyrosine-protein kinase receptor TYRO3	1

Data from ChEMBL 36 via Core Engine