Compound Detail

CHEMBL4209151

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COc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4209151
Phase	Preclinical
Structure Type	MOL
InChI Key	CIKHZDKMTDPCLM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.5

MW (Da)

4.44

ALogP

HBA

HBD

119.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK9/cyclin T1 CHEMBL2111389	IC50	9.0	9.0	1.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	4.91	4.91	12350.0	1
RPMI-8226 CHEMBL614882	IC50	4.58	4.58	26580.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK9/cyclin T1	IC50	=	1.0	nM	9.0	Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (...	29329658
Serine/threonine-protein kinase PLK1	IC50	=	12350.0	nM	4.91	Inhibition of human PLK1 kinase domain using 5-TAMRA-RGSFNDTLDFD-NH2 substrate a...	29329658
RPMI-8226	IC50	=	26580.0	nM	4.58	Antiproliferative activity against human RPMI8226 cells assessed as inhibition o...	29329658

PubMed	DOI	Target Context	# Activities
29329658	10.1016/j.bmcl.2018.01.002	CDK9/cyclin T1	1
29329658	10.1016/j.bmcl.2018.01.002	CDK2/Cyclin A2	1
29329658	10.1016/j.bmcl.2018.01.002	CDK7/Cyclin H/MNAT1	1
29329658	10.1016/j.bmcl.2018.01.002	Serine/threonine-protein kinase PLK1	1
29329658	10.1016/j.bmcl.2018.01.002	RPMI-8226	1

Data from ChEMBL 36 via Core Engine