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Compound Detail

CHEMBL3116257

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CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@]2(O)CNc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3116257
Phase Preclinical
Structure Type MOL
InChI Key FXKWUTOXTSZZPF-SOYZNFDXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
1.98
ALogP
8
HBA
2
HBD
109.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N2O6
MW 466.53
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 1.85

Activity Summary

IC50 2 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 6.13 6.13 745.4 1
PC-3
CHEMBL390
 IC50 5.55 5.55 2807.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 745.4 nM 6.13 Cytotoxicity against human SKOV3 cells after 72 hrs by sulforhodamine B assay 24378709
PC-3 IC50 = 2807.0 nM 5.55 Cytotoxicity against human PC3 cells after 72 hrs by sulforhodamine B assay 24378709

Literature References

PubMed DOI Target Context # Activities
24378709 10.1016/j.ejmech.2013.11.044 PC-3 1
24378709 10.1016/j.ejmech.2013.11.044 SK-OV-3 1

Data from ChEMBL 36 via Core Engine