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Compound Detail

CHEMBL1668600

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

Basic Information

ChEMBL ID CHEMBL1668600
Name PYRANOFOLINE
Phase Preclinical
Structure Type MOL
InChI Key CTPJHHASTKGQAW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.30
ALogP
6
HBA
2
HBD
80.9
PSA (Ų)
0.66
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 C20H19NO5
MW 353.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 2.32

Activity Summary

IC50 1 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin L2
CHEMBL3272
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin L2 IC50 = 44000.0 nM 4.36 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 1

Data from ChEMBL 36 via Core Engine