Compound Detail

CHEMBL1835321

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CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1Cc2ccccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1835321
Phase	Preclinical
Structure Type	MOL
InChI Key	KMNYXLBVVHSUPC-FYZKDYHJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

617.7

MW (Da)

-0.92

ALogP

HBA

HBD

220.5

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-2 CHEMBL4884	IC50	6.82	6.465	150.0	2
Caspase-3 CHEMBL2334	IC50	6.54	6.54	289.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-2	IC50	=	150.0	nM	6.82	Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120...	21903398
Caspase-3	IC50	=	289.0	nM	6.54	Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-1...	21903398
Caspase-2	IC50	=	781.0	nM	6.11	Inhibition of human Myc-DDK tagged caspase-2 expressed in HEK293 T17 cells using...	21903398

PubMed	DOI	Target Context	# Activities
21903398	10.1016/j.bmc.2011.08.020	Caspase-2	3
21903398	10.1016/j.bmc.2011.08.020	Caspase-3	2
21903398	10.1016/j.bmc.2011.08.020	Unchecked	1

Data from ChEMBL 36 via Core Engine