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Compound Detail

CHEMBL3586239

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C=CCOC(=O)C[C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(C)(C)C(=O)OCC=C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586239
Phase Preclinical
Structure Type MOL
InChI Key BAPQPRGGNHLNOR-RGXIVKNXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

568.8
MW (Da)
7.93
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H56O5
MW 568.84
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 2.32

Activity Summary

EC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 4.64 4.64 22700.0 1
HT-29
CHEMBL384
 EC50 4.54 4.54 29200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 22700.0 nM 4.64 Cytotoxicity against human A2780 cells by SRB assay 26007303
HT-29 EC50 = 29200.0 nM 4.54 Cytotoxicity against human HT-29 cells by SRB assay 26007303

Literature References

PubMed DOI Target Context # Activities
26007303 10.1016/j.bmc.2015.05.015 NON-PROTEIN TARGET 1
26007303 10.1016/j.bmc.2015.05.015 HT-29 1
26007303 10.1016/j.bmc.2015.05.015 MCF7 1
26007303 10.1016/j.bmc.2015.05.015 A549 1
26007303 10.1016/j.bmc.2015.05.015 8505C 1
26007303 10.1016/j.bmc.2015.05.015 A2780 1

Data from ChEMBL 36 via Core Engine