Compound Detail

CHEMBL382967

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C[C@H](NC(=O)C(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL382967
Phase	Preclinical
Structure Type	MOL
InChI Key	FAUAEUUDLKHDDN-ZBEGNZNMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

572.8

MW (Da)

2.48

ALogP

HBA

HBD

168.0

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.34

IC50 2 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-8 CHEMBL3776	Ki	8.34	8.34	4.6	1
Caspase-6 CHEMBL3308	Ki	8.15	8.15	7.0	1
Caspase-1 CHEMBL4800	Ki	8.15	8.15	7.0	1
Caspase-3 CHEMBL2334	Ki	7.68	7.68	21.0	1
THP-1 CHEMBL614245	IC50	6.5	6.5	320.0	1
Jurkat CHEMBL397	IC50	5.93	5.93	1170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-8	Ki	=	4.6	nM	8.34	Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with A...	-
Caspase-1	Ki	=	7.0	nM	8.15	Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Va...	-
Caspase-6	Ki	=	7.0	nM	8.15	Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with A...	-
Caspase-3	Ki	=	21.0	nM	7.68	Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with ...	-
THP-1	IC50	=	320.0	nM	6.5	Inhibitory concentration against THP-1 cells	16250635
Jurkat	IC50	=	1170.0	nM	5.93	Inhibitory concentration against JFas 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

Data from ChEMBL 36 via Core Engine