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Compound Detail

CHEMBL512059

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COC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512059
Phase Preclinical
Structure Type MOL
InChI Key OJUKBVCCFZIKKF-ZOQUXTDFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

302.2
MW (Da)
-3.07
ALogP
9
HBA
4
HBD
151.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14N2O8
MW 302.24
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.74

Activity Summary

IC50 1 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.37 4.37 42300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 42300.0 nM 4.37 Antitumor activity against human OCI-My 2 cells after 3 days by WST1 assay 19260677

Literature References

PubMed DOI Target Context # Activities
19260677 10.1021/jm801224t NON-PROTEIN TARGET 8
19260677 10.1021/jm801224t MCF7 2
19260677 10.1021/jm801224t OCI-AML2 1
19260677 10.1021/jm801224t OVCAR-4 1
19260677 10.1021/jm801224t COLO 205 1
19260677 10.1021/jm801224t ADMET 1
19260677 10.1021/jm801224t T47D 1
19260677 10.1021/jm801224t PC-3 1
19260677 10.1021/jm801224t SNB-19 1

Data from ChEMBL 36 via Core Engine