Compound Detail

CHEMBL1213366

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COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1213366
Phase	Preclinical
Structure Type	BOTH
InChI Key	MIFGOLAMNLSLGH-QOKNQOGYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.5

MW (Da)

1.03

ALogP

HBA

HBD

139.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-3 CHEMBL2334	IC50	4.4	4.4	40000.0	1
Calpain-9 CHEMBL4523126	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-3	IC50	=	40000.0	nM	4.4	Inhibition of recombinant human caspase-3 using Ac-DEVD-AMC as substrate preincu...	-
Calpain-9	IC50	=	100000.0	nM	4.0	Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calp...	-

PubMed	DOI	Target Context	# Activities
26003166	10.18632/oncotarget.3940	Mahlavu	4
26003166	10.18632/oncotarget.3940	SNU-449	4
21696964	10.1016/j.bmc.2011.05.009	HeLa	2
-	10.1039/C6MD00228E	Amine oxidase [flavin-containing] A	2
-	10.1039/C6MD00228E	Amine oxidase [flavin-containing] B	2
18408713	10.1038/nchembio.83	Jurkat	1
21916509	10.1021/jm200737s	Jurkat	1
25468037	10.1016/j.bmc.2014.11.005	Jurkat	1
-	10.1039/C6MD00228E	Unchecked	1
-	10.1039/C6MD00228E	Caspase-3	1
35759906	10.1016/j.ejmech.2022.114557	B16-F10	1
38069817	10.1021/acs.jmedchem.3c00104	Replicase polyprotein 1ab	1
39159426	10.1021/acs.jmedchem.4c01558	Caspase-3	1
39159426	10.1021/acs.jmedchem.4c01558	Caspase-7	1

Data from ChEMBL 36 via Core Engine