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Compound Detail

CHEMBL600271

3S14R-OCHRATOXIN A
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C[C@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600271
Name 3S14R-OCHRATOXIN A
Phase Preclinical
Structure Type MOL
InChI Key RWQKHEORZBHNRI-ZUZCIYMTSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

403.8
MW (Da)
2.57
ALogP
5
HBA
3
HBD
112.9
PSA (Ų)
0.66
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 C20H18ClNO6
MW 403.82
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.27

Activity Summary

EC50 1 meas. best 5.42
IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 EC50 5.42 5.42 3800.0 1
HepG2
CHEMBL395
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 EC50 = 3800.0 nM 5.42 Induction of apoptosis in human HepG2 cells assessed as caspase 3 activation aft... 19919898
HepG2 IC50 = 5000.0 nM 5.3 Cytotoxicity against human HepG2 cells after 48 hrs by WST8 assay 19919898

Literature References

PubMed DOI Target Context # Activities
19919898 10.1016/j.bmc.2009.10.050 HepG2 4

Data from ChEMBL 36 via Core Engine