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Compound Detail

CHEMBL192962

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COc1cccc2c(=O)c3c(O)c4c(cc3oc12)O[C@@H]1[C@H]4OC[C@@]1(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192962
Phase Preclinical
Structure Type MOL
InChI Key NAOMBKOSLWWBDZ-IPMKNSEASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

356.3
MW (Da)
2.24
ALogP
7
HBA
2
HBD
98.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16O7
MW 356.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 2.05

Activity Summary

IC50 1 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.63 4.63 23500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 23500.0 nM 4.63 Inhibitory concentration against HeLa cell line 15828838

Literature References

PubMed DOI Target Context # Activities
15828838 10.1021/jm049299c COLO 320 1
15828838 10.1021/jm049299c NCI-H522 1
15828838 10.1021/jm049299c HT-29 1
15828838 10.1021/jm049299c MIA PaCa-2 1
15828838 10.1021/jm049299c HeLa 1
15828838 10.1021/jm049299c HepG2 1

Data from ChEMBL 36 via Core Engine