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Compound Detail

CHEMBL4854505

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@H](Cc3c[nH]c5ccccc35)NC(=O)OC(C)(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854505
Phase Preclinical
Structure Type MOL
InChI Key ZIVXDNVPQSHZJB-OHONCRFWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

700.7
MW (Da)
5.58
ALogP
11
HBA
2
HBD
152.9
PSA (Ų)
0.17
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H40N2O11
MW 700.74
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness 0.74

Activity Summary

IC50 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3M
CHEMBL4296484
 IC50 8.22 8.22 6.1 1
A549
CHEMBL392
 IC50 6.5 6.5 314.5 1
HMEC
CHEMBL614734
 IC50 5.75 5.75 1796.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3M IC50 = 6.07 nM 8.22 Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m... 34098082
A549 IC50 = 314.5 nM 6.5 Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me... 34098082
HMEC IC50 = 1796.0 nM 5.75 Cytotoxicity in human HMEC 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