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Compound Detail

CHEMBL4167769

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CNC(=O)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167769
Phase Preclinical
Structure Type MOL
InChI Key FPGKWNWUCZIBOA-IAJKMAMJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

529.8
MW (Da)
5.92
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.46
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H51NO5
MW 529.76
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 2.49

Activity Summary

EC50 2 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 4.95 4.95 11200.0 1
MCF7
CHEMBL387
 EC50 4.86 4.86 13900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 11200.0 nM 4.95 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 29197730
MCF7 EC50 = 13900.0 nM 4.86 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 29197730

Literature References

PubMed DOI Target Context # Activities
29197730 10.1016/j.ejmech.2017.11.046 A2780 1
29197730 10.1016/j.ejmech.2017.11.046 518A2 1
29197730 10.1016/j.ejmech.2017.11.046 HT-29 1
29197730 10.1016/j.ejmech.2017.11.046 MCF7 1
29197730 10.1016/j.ejmech.2017.11.046 A549 1
29197730 10.1016/j.ejmech.2017.11.046 NIH3T3 1

Data from ChEMBL 36 via Core Engine