Compound Detail

CHEMBL5575113

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CC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5575113
Phase	Preclinical
Structure Type	MOL
InChI Key	ATWJOSDBVRWRHS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.6

MW (Da)

4.57

ALogP

HBA

HBD

95.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase 17A CHEMBL4525	IC50	7.64	7.64	23.0	1
Serine/threonine-protein kinase Nek5 CHEMBL5044	IC50	6.88	6.88	132.0	1
Serine/threonine-protein kinase Nek3 CHEMBL5679	IC50	6.61	6.61	245.0	1
Myosin light chain kinase family member 4 CHEMBL5426	IC50	6.36	6.36	440.0	1
LIM domain kinase 1 CHEMBL3836	IC50	6.19	6.19	650.0	1
MOLM-13 CHEMBL3706572	IC50	6.04	6.04	920.0	1
HEL CHEMBL613888	IC50	5.64	5.64	2310.0	1
Kasumi 1 CHEMBL613988	IC50	5.12	5.12	7670.0	1
HEK-293T CHEMBL3706568	IC50	4.0	4.0	99500.0	1

Parameter	Value	Units	Species
AUC	4.2	uM.hr	Mus musculus
Cmax	1000.0	nM	Mus musculus
T1/2	0.75	hr	Homo sapiens
T1/2	0.6167	hr	Mus musculus
T1/2	2.7	hr	Mus musculus
Tmax	1.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase 17A	IC50	=	23.0	nM	7.64	Inhibition of STK17A (unknown origin) in presence of ATP	38894933
Serine/threonine-protein kinase Nek5	IC50	=	132.0	nM	6.88	Inhibition of NEK5 (unknown origin) in presence of ATP	38894933
Serine/threonine-protein kinase Nek3	IC50	=	245.0	nM	6.61	Inhibition of NEK3 (unknown origin) in presence of ATP	38894933
Myosin light chain kinase family member 4	IC50	=	440.0	nM	6.36	Inhibition of MYLK4 (unknown origin) in presence of ATP	38894933
LIM domain kinase 1	IC50	=	650.0	nM	6.19	Inhibition of LIMK1 (unknown origin) in presence of ATP	38894933
MOLM-13	IC50	=	920.0	nM	6.04	Antiproliferative activity against human MOLM-13 cells assessed as inhibition of...	38894933
HEL	IC50	=	2310.0	nM	5.64	Antiproliferative activity against human HEL cells assessed as inhibition of cel...	38894933
Kasumi 1	IC50	=	7670.0	nM	5.12	Antiproliferative activity against human Kasumi 1 cells assessed as inhibition o...	38894933
HEK-293T	IC50	=	99500.0	nM	4.0	Antiproliferative activity against human HEK293T cells assessed as inhibition of...	38894933

PubMed	DOI	Target Context	# Activities
38894933	10.1021/acsmedchemlett.4c00125	Serine/threonine-protein kinase 17A	7
38894933	10.1021/acsmedchemlett.4c00125	ADMET	6
38894933	10.1021/acsmedchemlett.4c00125	Serine/threonine-protein kinase Nek5	2
38894933	10.1021/acsmedchemlett.4c00125	Serine/threonine-protein kinase Nek3	2
38894933	10.1021/acsmedchemlett.4c00125	LIM domain kinase 1	2
38894933	10.1021/acsmedchemlett.4c00125	Myosin light chain kinase family member 4	1
38894933	10.1021/acsmedchemlett.4c00125	Dual specificity protein kinase CLK4	1
38894933	10.1021/acsmedchemlett.4c00125	Cytochrome P450 1A2	1
38894933	10.1021/acsmedchemlett.4c00125	Cytochrome P450 2C9	1
38894933	10.1021/acsmedchemlett.4c00125	Cytochrome P450 2D6	1
38894933	10.1021/acsmedchemlett.4c00125	Cytochrome P450 3A4	1
38894933	10.1021/acsmedchemlett.4c00125	MOLM-13	1
38894933	10.1021/acsmedchemlett.4c00125	HEL	1
38894933	10.1021/acsmedchemlett.4c00125	Kasumi 1	1
38894933	10.1021/acsmedchemlett.4c00125	HEK-293T	1
38894933	10.1021/acsmedchemlett.4c00125	Serine/threonine-protein kinase 17B	1

Data from ChEMBL 36 via Core Engine