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

CHEMBL1668602

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
COc1c(O)c2c(c3c(=O)c4cccc(O)c4n(C)c13)OC(C)(C)C(O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1668602
Phase Preclinical
Structure Type MOL
InChI Key QAUFACGSJSABOB-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
2.19
ALogP
7
HBA
3
HBD
101.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO6
MW 371.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 2.22

Activity Summary

IC50 1 meas. best 5.55
Ki 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin L2
CHEMBL3272
 Ki 5.77 5.77 1700.0 1
Cathepsin L2
CHEMBL3272
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin L2 Ki = 1700.0 nM 5.77 Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Line... 21277783
Cathepsin L2 IC50 = 2800.0 nM 5.55 Inhibition of human recombinant cathepsin V expressed in Pichia pastoris 21277783

Literature References

PubMed DOI Target Context # Activities
21277783 10.1016/j.bmc.2010.12.056 Cathepsin L2 2

Data from ChEMBL 36 via Core Engine