Compound Detail

CHEMBL194207

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C[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL194207
Phase	Preclinical
Structure Type	MOL
InChI Key	WWBXAIBXPFRZEI-MBSDFSHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

600.0

MW (Da)

2.26

ALogP

HBA

HBD

168.0

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.68

IC50 2 meas. best 7.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-8 CHEMBL3776	Ki	8.68	8.68	2.1	1
Caspase-1 CHEMBL4800	Ki	8.28	8.28	5.3	1
Caspase-6 CHEMBL3308	Ki	7.96	7.96	11.0	1
Caspase-3 CHEMBL2334	Ki	7.46	7.46	35.0	1
Jurkat CHEMBL397	IC50	7.17	7.17	68.0	1
THP-1 CHEMBL614245	IC50	5.98	5.98	1040.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-8	Ki	=	2.1	nM	8.68	Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with A...	-
Caspase-1	Ki	=	5.3	nM	8.28	Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Va...	-
Caspase-6	Ki	=	11.0	nM	7.96	Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with A...	-
Caspase-3	Ki	=	35.0	nM	7.46	Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with ...	-
Jurkat	IC50	=	68.0	nM	7.17	Inhibitory concentration against JFas cells	16250635
THP-1	IC50	=	1040.0	nM	5.98	Inhibitory concentration against THP-1 cells	16250635

PubMed	DOI	Target Context	# Activities
16250635	10.1021/jm050307e	Caspase-1	1
16250635	10.1021/jm050307e	Caspase-3	1
16250635	10.1021/jm050307e	Caspase-6	1
16250635	10.1021/jm050307e	Caspase-8	1
16250635	10.1021/jm050307e	Jurkat	1
16250635	10.1021/jm050307e	THP-1	1
16250635	10.1021/jm050307e	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine