Compound Detail

CHEMBL1762355

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N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1762355
Phase	Preclinical
Structure Type	MOL
InChI Key	XRPCYJXACIMBQT-VWLOTQADSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

616.7

MW (Da)

4.24

ALogP

HBA

HBD

133.0

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	7.61	7.61	24.4	1
Caspase-7 CHEMBL3468	IC50	7.17	7.17	68.3	1
Caspase-6 CHEMBL3308	IC50	6.0	6.0	1012.0	1
Caspase-1 CHEMBL4801	IC50	5.24	5.24	5733.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	24.4	nM	7.61	Inhibition of human caspase 3 by fluorometric assay	21441025
Caspase-7	IC50	=	68.3	nM	7.17	Inhibition of caspase 7 by fluorometric assay	21441025
Caspase-6	IC50	=	1012.0	nM	6.0	Inhibition of caspase 6 by fluorometric assay	21441025
Caspase-1	IC50	=	5733.0	nM	5.24	Inhibition of caspase 1 by fluorometric assay	21441025

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