Compound Detail

CHEMBL4474655

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FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4474655
Phase	Preclinical
Structure Type	MOL
InChI Key	RSEOXWPUDYEWFU-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.4

MW (Da)

3.20

ALogP

HBA

HBD

78.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 9 CHEMBL3116	IC50	7.7	7.7	20.0	1
CDK12/Cyclin K CHEMBL4106169	IC50	7.7	7.7	20.0	1
A673 CHEMBL614517	IC50	7.7	7.7	20.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	6.7	6.7	200.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	6.7	6.7	200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 9	IC50	=	20.0	nM	7.7	Inhibition of CDK9 (unknown origin) after 4 hrs	31514062
CDK12/Cyclin K	IC50	=	20.0	nM	7.7	Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FA...	-
A673	IC50	=	20.0	nM	7.7	Inhibition of cell proliferation of human A673 cells incubated for 72 hrs by CyQ...	-
Cyclin-dependent kinase 2/cyclin E1	IC50	=	200.0	nM	6.7	Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incu...	-
CDK9/cyclin T1	IC50	=	200.0	nM	6.7	Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide subst...	-

PubMed	DOI	Target Context	# Activities
31514062	10.1016/j.ejmech.2019.111641	Cyclin-dependent kinase 7	1
31514062	10.1016/j.ejmech.2019.111641	Cyclin-dependent kinase 2	1
31514062	10.1016/j.ejmech.2019.111641	Cyclin-dependent kinase 9	1

Data from ChEMBL 36 via Core Engine