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Compound Detail

CHEMBL3116270

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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)CNc1ccc2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3116270
Phase Preclinical
Structure Type MOL
InChI Key PMGHBRWDWVAVNO-OLFIFPTASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
3.13
ALogP
8
HBA
2
HBD
109.0
PSA (Ų)
0.47
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 C30H32N2O6
MW 516.59
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 1.54

Activity Summary

IC50 2 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.07 7.07 85.0 1
PC-3
CHEMBL390
 IC50 6.34 6.34 452.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 85.0 nM 7.07 Cytotoxicity against human SKOV3 cells after 72 hrs by sulforhodamine B assay 24378709
PC-3 IC50 = 452.0 nM 6.34 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