Compound Detail

CHEMBL3898411

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FC(F)(F)c1cc(CN2CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3898411
Phase	Preclinical
Structure Type	MOL
InChI Key	TWGFWBPIHYEITI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

528.5

MW (Da)

5.04

ALogP

HBA

HBD

38.7

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.68

Ki 2 meas. best 7.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-5 CHEMBL3131	Ki	7.32	7.32	48.0	1
Caspase-1 CHEMBL4801	Ki	6.7	6.7	202.0	1
Caspase-5 CHEMBL3131	IC50	6.68	6.68	210.0	1
Caspase-1 CHEMBL4801	IC50	6.15	6.15	706.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-5	Ki	=	48.0	nM	7.32	Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia...	27777011
Caspase-1	Ki	=	202.0	nM	6.7	Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 ex...	27777011
Caspase-5	IC50	=	210.0	nM	6.68	Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia...	27777011
Caspase-1	IC50	=	706.0	nM	6.15	Inhibition of human recombinant N-terminal His-tagged DTT-activated caspase-1 ex...	27777011

PubMed	DOI	Target Context	# Activities
27777011	10.1016/j.bmcl.2016.10.025	Caspase-1	2
27777011	10.1016/j.bmcl.2016.10.025	Caspase-5	2
27777011	10.1016/j.bmcl.2016.10.025	Caspase-4	1

Data from ChEMBL 36 via Core Engine