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Compound Detail

CHEMBL3086613

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CCCCCCCCCCCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086613
Phase Preclinical
Structure Type MOL
InChI Key UXKDZLSJEFBOJQ-DARIJYBNSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

641.0
MW (Da)
10.58
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H72O4
MW 641.03
Aromatic Rings 0
Heavy Atoms 46
NP-Likeness 2.48

Activity Summary

IC50 6 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.17 4.17 67700.0 1
A2780
CHEMBL614004
 IC50 4.09 4.09 80300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 67700.0 nM 4.17 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 24161703
A2780 IC50 = 80300.0 nM 4.09 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 24161703

Literature References

PubMed DOI Target Context # Activities
26383128 10.1016/j.ejmech.2015.09.007 Acetylcholinesterase 2
26383128 10.1016/j.ejmech.2015.09.007 Cholinesterase 2
24161703 10.1016/j.ejmech.2013.10.016 NIH3T3 1
24161703 10.1016/j.ejmech.2013.10.016 8505C 1
24161703 10.1016/j.ejmech.2013.10.016 A549 1
24161703 10.1016/j.ejmech.2013.10.016 NON-PROTEIN TARGET 1
24161703 10.1016/j.ejmech.2013.10.016 HT-29 1
24161703 10.1016/j.ejmech.2013.10.016 A2780 1
24161703 10.1016/j.ejmech.2013.10.016 MCF7 1

Data from ChEMBL 36 via Core Engine