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Compound Detail

CHEMBL3116258

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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)CNc1cccc2[nH]ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3116258
Phase Preclinical
Structure Type MOL
InChI Key JNBHYWYTUMQRHZ-FIFWJRLGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
3.07
ALogP
7
HBA
3
HBD
111.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N2O6
MW 504.58
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 1.81

Activity Summary

IC50 2 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.27 7.27 53.8 1
PC-3
CHEMBL390
 IC50 7.01 7.01 97.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 53.8 nM 7.27 Cytotoxicity against human SKOV3 cells after 72 hrs by sulforhodamine B assay 24378709
PC-3 IC50 = 97.8 nM 7.01 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