Compound Detail

CHEMBL371879

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CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL371879
Phase	Preclinical
Structure Type	MOL
InChI Key	HLQVEUCDTUXVLS-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.4

MW (Da)

1.47

ALogP

HBA

HBD

96.9

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.63

EC50 1 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	7.63	7.63	23.3	2
Caspase-7 CHEMBL3468	IC50	7.02	7.02	94.9	1
Caspase-3 CHEMBL2334	EC50	5.75	5.75	1800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	23.3	nM	7.63	Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate	16302804
Caspase-3	IC50	=	23.44	nM	7.63	Inhibition of caspase3	22503362
Caspase-7	IC50	=	94.9	nM	7.02	Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate	16302804
Caspase-3	EC50	=	1800.0	nM	5.75	Inhibition of staurosporine induced activation of caspase 3 activation in human ...	21441025

PubMed	DOI	Target Context	# Activities
16302804	10.1021/jm0506625	Caspase-1	1
16302804	10.1021/jm0506625	Caspase-3	1
16302804	10.1021/jm0506625	Caspase-6	1
16302804	10.1021/jm0506625	Caspase-7	1
16302804	10.1021/jm0506625	Caspase-8	1
21441025	10.1016/j.bmcl.2011.03.015	Caspase-3	1
22503362	10.1016/j.bmc.2012.03.041	Caspase-3	1

Data from ChEMBL 36 via Core Engine