Compound Detail

CHEMBL1835399

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2cc(C)ccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1835399
Phase	Preclinical
Structure Type	MOL
InChI Key	MGIHOMZITTVQKS-QYKDOZOMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

645.7

MW (Da)

-0.57

ALogP

HBA

HBD

220.5

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-2 CHEMBL4884	IC50	7.3	6.24	50.0	2
Caspase-3 CHEMBL2334	IC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-2	IC50	=	50.0	nM	7.3	Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120...	21903398
Caspase-3	IC50	=	3000.0	nM	5.52	Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-1...	21903398
Caspase-2	IC50	=	6670.0	nM	5.18	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