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Compound Detail

CHEMBL1668597

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COc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3c(CC=C(C)C)ccc(O)c3n(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1668597
Phase Preclinical
Structure Type MOL
InChI Key LICNIJQEAUQKSD-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.83
ALogP
6
HBA
3
HBD
91.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H29NO5
MW 423.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.83

Activity Summary

IC50 1 meas. best 5.6
Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin L2
CHEMBL3272
 Ki 6.3 6.3 500.0 1
Cathepsin L2
CHEMBL3272
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin L2 Ki = 500.0 nM 6.3 Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Line... 21277783
Cathepsin L2 IC50 = 2500.0 nM 5.6 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