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Compound Detail

CHEMBL4287386

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CCOC(=O)O[C@@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)NCCc4ccc(F)cc4)CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287386
Phase Preclinical
Structure Type MOL
InChI Key NSOTXDOMHSFWFV-QOVATEIBSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

944.2
MW (Da)
8.78
ALogP
12
HBA
3
HBD
168.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C53H82FNO12
MW 944.23
Aromatic Rings 1
Heavy Atoms 67
NP-Likeness 1.40

Activity Summary

IC50 6 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.43 5.31 3700.0 2
MCF7
CHEMBL387
 IC50 5.41 5.41 3900.0 1
LoVo
CHEMBL614721
 IC50 5.33 5.33 4700.0 1
JIMT-1
CHEMBL4296443
 IC50 5.16 5.16 7000.0 1
SK-BR-3
CHEMBL613834
 IC50 5.0 5.0 9900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3700.0 nM 5.43 Antiproliferative activity against human ALL5 cells after 120 hrs by MTT assay 30025346
MCF7 IC50 = 3900.0 nM 5.41 Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay 30025346
LoVo IC50 = 4700.0 nM 5.33 Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay 30025346
Unchecked IC50 = 6500.0 nM 5.19 Antiproliferative activity against human LoVo/DX cells after 72 hrs by SRB assay 30025346
JIMT-1 IC50 = 7000.0 nM 5.16 Antiproliferative activity against human JIMT1 cells after 72 hrs by SRB assay 30025346
SK-BR-3 IC50 = 9900.0 nM 5.0 Antiproliferative activity against human SK-BR-3 cells after 72 hrs by SRB assay 30025346

Literature References

PubMed DOI Target Context # Activities
30025346 10.1016/j.ejmech.2018.07.021 Unchecked 15
30025346 10.1016/j.ejmech.2018.07.021 LoVo 1
30025346 10.1016/j.ejmech.2018.07.021 JIMT-1 1
30025346 10.1016/j.ejmech.2018.07.021 SK-BR-3 1
30025346 10.1016/j.ejmech.2018.07.021 MCF7 1
30025346 10.1016/j.ejmech.2018.07.021 MCF-10A 1

Data from ChEMBL 36 via Core Engine