Compound Detail

CHEMBL4871593

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C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)(CC)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4871593
Phase	Preclinical
Structure Type	MOL
InChI Key	OXTSYWDBUVRXFF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.6

MW (Da)

3.20

ALogP

HBA

HBD

104.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Wee1-like protein kinase CHEMBL5491	IC50	8.41	8.41	3.9	1
Serine/threonine-protein kinase PLK2 CHEMBL5938	IC50	7.4	7.4	40.0	1
Mitogen-activated protein kinase kinase kinase 19 CHEMBL6191	IC50	7.23	7.23	59.0	1
Epidermal growth factor receptor CHEMBL203	IC50	7.22	7.22	60.0	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	IC50	7.16	7.16	70.0	1
A-427 CHEMBL614515	IC50	7.12	7.12	75.0	1
NCI-H23 CHEMBL614997	IC50	6.99	6.99	103.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	6.64	6.64	227.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.16	5.16	7000.0	1

Parameter	Value	Units	Species
AUC	16852.8	ng.hr.mL-1	Mus musculus
AUC	14219.55	ng.hr.mL-1	Rattus norvegicus
AUC	1105.96	ng.hr.mL-1	Canis lupus familiaris
AUC	5108.5	ng.hr.mL-1	Canis lupus familiaris
AUC	23699.25	ng.hr.mL-1	Mus musculus
CL	40.0	mL.min-1.kg-1	Homo sapiens
CL	74.0	mL.min-1.kg-1	Mus musculus
CL	18.0	mL.min-1.kg-1	-
CL	46.0	mL.min-1.kg-1	Canis lupus familiaris
Cmax	2100.0	nM	Canis lupus familiaris
F	142.0	%	Canis lupus familiaris
T1/2	1.4	hr	Canis lupus familiaris
T1/2	2.3	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Wee1-like protein kinase	IC50	=	3.9	nM	8.41	Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin)...	34423975
Serine/threonine-protein kinase PLK2	IC50	=	40.0	nM	7.4	Inhibition of PLK2 (unknown origin)	34423975
Mitogen-activated protein kinase kinase kinase 19	IC50	=	59.0	nM	7.23	Inhibition of YSK4 (unknown origin)	34423975
Epidermal growth factor receptor	IC50	=	60.0	nM	7.22	Inhibition of EGFR d747-749/A750P mutant (unknown origin)	34423975
Serine/threonine-protein kinase PLK3	IC50	=	70.0	nM	7.16	Inhibition of PLK3 (unknown origin)	34423975
A-427	IC50	=	75.0	nM	7.12	Antiproliferative activity against human A-427 cells assessed as reduction in ce...	34423975
NCI-H23	IC50	=	103.0	nM	6.99	Antiproliferative activity against human NCI-H23 cells assessed as reduction in ...	34423975
Serine/threonine-protein kinase PLK1	IC50	=	227.0	nM	6.64	Inhibition of PLK1 (unknown origin)	34423975
Cytochrome P450 3A4	IC50	=	7000.0	nM	5.16	Inhibition of CYP3A4 (unknown origin)	34423975

PubMed	DOI	Target Context	# Activities
34423975	10.1021/acs.jmedchem.1c01121	ADMET	18
34423975	10.1021/acs.jmedchem.1c01121	Unchecked	5
34423975	10.1021/acs.jmedchem.1c01121	Epidermal growth factor receptor	3
34423975	10.1021/acs.jmedchem.1c01121	Wee1-like protein kinase	2
34423975	10.1021/acs.jmedchem.1c01121	No relevant target	2
34423975	10.1021/acs.jmedchem.1c01121	Serine/threonine-protein kinase PLK2	2
34423975	10.1021/acs.jmedchem.1c01121	Mitogen-activated protein kinase kinase kinase 19	2
34423975	10.1021/acs.jmedchem.1c01121	Serine/threonine-protein kinase PLK3	2
34423975	10.1021/acs.jmedchem.1c01121	Serine/threonine-protein kinase PLK1	2
34423975	10.1021/acs.jmedchem.1c01121	A-427	2
34423975	10.1021/acs.jmedchem.1c01121	NCI-H23	1
34423975	10.1021/acs.jmedchem.1c01121	Cytochrome P450 3A4	1
34423975	10.1021/acs.jmedchem.1c01121	Mitogen-activated protein kinase kinase kinase 3	1
34423975	10.1021/acs.jmedchem.1c01121	Serine/threonine-protein kinase Nek1	1
34423975	10.1021/acs.jmedchem.1c01121	Tyrosine-protein kinase Lck	1
34423975	10.1021/acs.jmedchem.1c01121	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine