Compound Detail

CHEMBL5207146

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5207146
Phase	Preclinical
Structure Type	MOL
InChI Key	VEWWUOIYXXDOPI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.6

MW (Da)

4.20

ALogP

HBA

HBD

78.5

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 7.96

EC50 1 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 9 CHEMBL3116	IC50	7.96	7.175	11.0	2
Caspase-3/Caspase-7 CHEMBL3430905	EC50	6.29	6.29	510.0	1

Parameter	Value	Units	Species
CL	32.0	mL.min-1.kg-1	Rattus norvegicus
T1/2	0.5	hr	Rattus norvegicus
Vd	0.9	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 9	IC50	=	11.0	nM	7.96	Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preinc...	34647738
Cyclin-dependent kinase 9	IC50	=	410.0	nM	6.39	Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase I...	34647738
Caspase-3/Caspase-7	EC50	=	510.0	nM	6.29	Activation of caspase 3/7 in human MV4-11 cells incubated for 6 hrs by Caspase-G...	34647738

PubMed	DOI	Target Context	# Activities
34647738	10.1021/acs.jmedchem.1c01249	ADMET	6
34647738	10.1021/acs.jmedchem.1c01249	Cyclin-dependent kinase 9	2
34647738	10.1021/acs.jmedchem.1c01249	No relevant target	2
34647738	10.1021/acs.jmedchem.1c01249	Caspase-3/Caspase-7	1

Data from ChEMBL 36 via Core Engine