Compound Detail

CHEMBL1762350

Enter ChEMBL ID:

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

COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CC[C@H]4COc4cccnc4)ccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1762350
Phase	Preclinical
Structure Type	MOL
InChI Key	YDPWIEQYFRHMKK-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

493.5

MW (Da)

2.66

ALogP

HBA

HBD

106.1

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.48

EC50 1 meas. best 6.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	8.48	8.48	3.3	1
Caspase-7 CHEMBL3468	IC50	7.99	7.99	10.2	1
Caspase-3 CHEMBL2334	EC50	6.35	6.35	450.0	1
Caspase-6 CHEMBL3308	IC50	5.04	5.04	9200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	3.3	nM	8.48	Inhibition of human caspase 3 by fluorometric assay	21441025
Caspase-7	IC50	=	10.2	nM	7.99	Inhibition of caspase 7 by fluorometric assay	21441025
Caspase-3	EC50	=	450.0	nM	6.35	Inhibition of staurosporine induced activation of caspase 3 activation in human ...	21441025
Caspase-6	IC50	=	9200.0	nM	5.04	Inhibition of caspase 6 by fluorometric assay	21441025

PubMed	DOI	Target Context	# Activities
21441025	10.1016/j.bmcl.2011.03.015	Caspase-3	2
21441025	10.1016/j.bmcl.2011.03.015	Caspase-1	1
21441025	10.1016/j.bmcl.2011.03.015	Caspase-6	1
21441025	10.1016/j.bmcl.2011.03.015	Caspase-7	1
21441025	10.1016/j.bmcl.2011.03.015	Caspase-8	1

Data from ChEMBL 36 via Core Engine