Compound Detail

CHEMBL3977587

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C[C@H](NC(=O)C(=O)Nc1ccccc1I)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3977587
Phase	Preclinical
Structure Type	MOL
InChI Key	FOBVNTSMOHZMIV-ZBEGNZNMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

664.2

MW (Da)

2.43

ALogP

HBA

HBD

168.0

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-8 CHEMBL3776	Ki	8.4	8.4	4.0	1
Caspase-6 CHEMBL3308	Ki	8.22	8.22	6.0	1
Caspase-3 CHEMBL2334	Ki	7.89	7.89	13.0	1
Caspase-1 CHEMBL4800	Ki	7.89	7.89	13.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-8	Ki	=	4.0	nM	8.4	Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with A...	-
Caspase-6	Ki	=	6.0	nM	8.22	Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with A...	-
Caspase-1	Ki	=	13.0	nM	7.89	Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Va...	-
Caspase-3	Ki	=	13.0	nM	7.89	Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with ...	-

Data from ChEMBL 36 via Core Engine