Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL306915

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306915
Phase Preclinical
Structure Type MOL
InChI Key XRBGZDLUZKXWEF-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.3
MW (Da)
3.01
ALogP
4
HBA
2
HBD
96.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19BrN2O4
MW 419.28
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 4.86 4.86 13700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 13700.0 nM 4.86 Inhibitory concentration required against human Caspase-3 12798321

Literature References

PubMed DOI Target Context # Activities
12798321 10.1016/s0960-894x(03)00390-1 Caspase-3 1

Data from ChEMBL 36 via Core Engine