Compound Detail

CHEMBL1835402

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CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccc(O)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1835402
Phase	Preclinical
Structure Type	MOL
InChI Key	QUNGAOXLQCNBLP-ZOGZNBLASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

647.7

MW (Da)

-1.17

ALogP

HBA

HBD

240.8

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Caspase-2 CHEMBL4884	IC50	6.34	5.485	459.0	2
Caspase-3 CHEMBL2334	IC50	4.64	4.64	23000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Caspase-2	IC50	=	459.0	nM	6.34	Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120...	21903398
Caspase-3	IC50	=	23000.0	nM	4.64	Inhibition of C-terminal histidine-tagged caspase-3 using Ac-DEVD-AMC coumarin-1...	21903398
Caspase-2	IC50	=	23567.0	nM	4.63	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