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Compound Detail

CHEMBL1668601

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COc1c2c(c(O)c3c(=O)c4cccc(O)c4n(C)c13)CC(C(C)(C)O)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1668601
Phase Preclinical
Structure Type MOL
InChI Key QHLDPWBFSQRVLN-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)
0.60
QED
0
Ro5 Violations
2
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 2.25

Activity Summary

IC50 1 meas. best 5.28
Ki 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin L2
CHEMBL3272
 Ki 5.36 5.36 4400.0 1
Cathepsin L2
CHEMBL3272
 IC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin L2 Ki = 4400.0 nM 5.36 Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Line... 21277783
Cathepsin L2 IC50 = 5200.0 nM 5.28 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