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Compound Detail

CHEMBL1668599

CITIBRASINE
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COc1c(OC)c(OC)c2c(c1O)c(=O)c1cccc(O)c1n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1668599
Name CITIBRASINE
Phase Preclinical
Structure Type MOL
InChI Key QYPQTPVQPNLXHV-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
2.13
ALogP
7
HBA
2
HBD
90.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO6
MW 331.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 1.29

Activity Summary

IC50 1 meas. best 5.92
Ki 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin L2
CHEMBL3272
 Ki 6.7 6.7 200.0 1
Cathepsin L2
CHEMBL3272
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin L2 Ki = 200.0 nM 6.7 Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Line... 21277783
Cathepsin L2 IC50 = 1200.0 nM 5.92 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