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Compound Detail

CHEMBL4166147

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

Basic Information

ChEMBL ID CHEMBL4166147
Phase Preclinical
Structure Type MOL
InChI Key XUDBHYPLRFOMHO-QWBXGMEYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

585.6
MW (Da)
3.83
ALogP
11
HBA
0
HBD
128.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35NO11
MW 585.61
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 0.75

Activity Summary

IC50 9 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.02 7.695 9.5 2
PC-3M
CHEMBL4296484
 IC50 7.88 7.88 13.2 1
HepG2
CHEMBL395
 IC50 7.02 5.62 96.4 2
MCF7
CHEMBL387
 IC50 6.88 6.88 132.6 1
L02
CHEMBL4296457
 IC50 6.79 6.79 160.2 1
HMEC
CHEMBL614734
 IC50 4.56 4.56 27780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 9.5 nM 8.02 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 29886322
PC-3M IC50 = 13.18 nM 7.88 Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m... 34098082
A549 IC50 = 43.05 nM 7.37 Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me... 34098082
HepG2 IC50 = 96.4 nM 7.02 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... 29886322
MCF7 IC50 = 132.6 nM 6.88 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 29886322
L02 IC50 = 160.2 nM 6.79 Cytotoxicity against human L02 cells assessed as growth inhibition after 72 hrs ... 29886322
HMEC IC50 = 27780.0 nM 4.56 Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me... 34098082
HepG2 IC50 = 60063.0 nM 4.22 Cytotoxicity in human HepG2 cells assessed as inhibition of cell proliferation m... 34098082

Literature References

PubMed DOI Target Context # Activities
29886322 10.1016/j.ejmech.2018.05.052 A549 24
29886322 10.1016/j.ejmech.2018.05.052 L02 23
29886322 10.1016/j.ejmech.2018.05.052 Unchecked 1
29886322 10.1016/j.ejmech.2018.05.052 HepG2 1
29886322 10.1016/j.ejmech.2018.05.052 MCF7 1
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