Compound Detail

CHEMBL5177440

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CNC(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(C(C)C)c4)ccnc3[nH]2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5177440
Phase	Preclinical
Structure Type	MOL
InChI Key	GZXWMFLENSULBI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

2.90

ALogP

HBA

HBD

83.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 8.0

EC50 1 meas. best 7.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 9 CHEMBL3116	IC50	8.0	7.515	10.0	2
Caspase-3/Caspase-7 CHEMBL3430905	EC50	7.12	7.12	76.0	1

Parameter	Value	Units	Species
CL	89.0	mL.min-1.kg-1	Rattus norvegicus
T1/2	0.7	hr	Rattus norvegicus
Vd	2.6	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 9	IC50	=	10.0	nM	8.0	Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preinc...	34647738
Caspase-3/Caspase-7	EC50	=	76.0	nM	7.12	Activation of caspase 3/7 in human MV4-11 cells incubated for 6 hrs by Caspase-G...	34647738
Cyclin-dependent kinase 9	IC50	=	94.0	nM	7.03	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	No relevant target	3
34647738	10.1021/acs.jmedchem.1c01249	Cyclin-dependent kinase 9	2
34647738	10.1021/acs.jmedchem.1c01249	Caspase-3/Caspase-7	1

Data from ChEMBL 36 via Core Engine