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Compound Detail

CHEMBL3116266

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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)CNc1ccc2nn(CCN3CCOCC3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3116266
Phase Preclinical
Structure Type MOL
InChI Key URRXZZWGBAWOFJ-OZIWQXOVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

618.7
MW (Da)
2.27
ALogP
11
HBA
2
HBD
126.4
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H42N4O7
MW 618.73
Aromatic Rings 2
Heavy Atoms 45
NP-Likeness 0.92

Activity Summary

IC50 2 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 7.39 7.39 40.8 1
SK-OV-3
CHEMBL614925
 IC50 7.11 7.11 77.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 40.8 nM 7.39 Cytotoxicity against human PC3 cells after 72 hrs by sulforhodamine B assay 24378709
SK-OV-3 IC50 = 77.0 nM 7.11 Cytotoxicity against human SKOV3 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