Compound Detail

CHEMBL4542127

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COc1cccc(Cl)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(S(=O)(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)CC1.O=C(O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4542127
Phase	Preclinical
Structure Type	MOL
InChI Key	RQHCRIOCTYKNMG-ICSBZGNSSA-N
Parent Compound	CHEMBL4596231
Active Moiety	CHEMBL4596231

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

644.1

MW (Da)

2.96

ALogP

HBA

HBD

165.8

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 14/Cyclin-Y CHEMBL4296115	IC50	8.52	8.52	3.0	1
Cyclin-dependent kinase 14 CHEMBL6162	IC50	7.3	7.3	50.0	1
HCT-116 CHEMBL394	IC50	6.28	6.28	524.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 14/Cyclin-Y	IC50	=	3.0	nM	8.52	Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end ...	31175010
Cyclin-dependent kinase 14	IC50	=	50.0	nM	7.3	Inhibition of FLAG-tagged CDK14 (unknown origin) expressed in human HEK293 cells...	31175010
HCT-116	IC50	=	524.0	nM	6.28	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31175010

PubMed	DOI	Target Context	# Activities
31175010	10.1016/j.bmcl.2019.05.024	Cyclin-dependent kinase 14/Cyclin-Y	1
31175010	10.1016/j.bmcl.2019.05.024	HCT-116	1
31175010	10.1016/j.bmcl.2019.05.024	Cyclin-dependent kinase 14	1
31175010	10.1016/j.bmcl.2019.05.024	Cyclin-dependent kinase 16	1

Data from ChEMBL 36 via Core Engine