Compound Detail

CHEMBL5209369

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COc1cc(F)ccc1-c1ccnc2[nH]c([C@H]3CC[C@H](NC(C)=O)CC3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5209369
Phase	Preclinical
Structure Type	MOL
InChI Key	SJZYXKHYMQBGPC-KOMQPUFPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.4

MW (Da)

4.54

ALogP

HBA

HBD

67.0

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 7.0

EC50 1 meas. best 6.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 9 CHEMBL3116	IC50	7.0	6.625	100.0	2
Caspase-3/Caspase-7 CHEMBL3430905	EC50	6.35	6.35	450.0	1

Parameter	Value	Units	Species
CL	38.0	mL.min-1.kg-1	Rattus norvegicus
T1/2	1.2	hr	Rattus norvegicus
Vd	2.5	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 9	IC50	=	100.0	nM	7.0	Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preinc...	34647738
Caspase-3/Caspase-7	EC50	=	450.0	nM	6.35	Activation of caspase 3/7 in human MV4-11 cells incubated for 6 hrs by Caspase-G...	34647738
Cyclin-dependent kinase 9	IC50	=	560.0	nM	6.25	Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase I...	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