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Compound Detail

CHEMBL4863643

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CCCCCCCCCCCCCCCCCC(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863643
Phase Preclinical
Structure Type MOL
InChI Key FCLPQJDQIDSFJQ-WHHFUUCQSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

680.9
MW (Da)
9.22
ALogP
9
HBA
0
HBD
98.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H56O9
MW 680.88
Aromatic Rings 2
Heavy Atoms 49
NP-Likeness 1.07

Activity Summary

IC50 4 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3M
CHEMBL4296484
 IC50 5.59 5.59 2597.0 1
HMEC
CHEMBL614734
 IC50 5.51 5.51 3070.0 1
A549
CHEMBL392
 IC50 5.13 5.13 7325.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3M IC50 = 2597.0 nM 5.59 Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m... 34098082
HMEC IC50 = 3070.0 nM 5.51 Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me... 34098082
A549 IC50 = 7325.0 nM 5.13 Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me... 34098082

Literature References

PubMed DOI Target Context # Activities
34098082 10.1016/j.bmcl.2021.128174 PC-3M 1
34098082 10.1016/j.bmcl.2021.128174 HMEC 1
34098082 10.1016/j.bmcl.2021.128174 A549 1
34098082 10.1016/j.bmcl.2021.128174 MCF7 1
34098082 10.1016/j.bmcl.2021.128174 HepG2 1

Data from ChEMBL 36 via Core Engine