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Compound Detail

CHEMBL4168614

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168614
Phase Preclinical
Structure Type MOL
InChI Key XVJJTYUXRKEIHW-DFMIVSQNSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

611.6
MW (Da)
4.36
ALogP
11
HBA
0
HBD
128.3
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H37NO11
MW 611.64
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 0.68

Activity Summary

IC50 9 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.83 6.525 147.9 2
HepG2
CHEMBL395
 IC50 6.61 5.45 245.7 2
MCF7
CHEMBL387
 IC50 6.56 6.56 277.4 1
L02
CHEMBL4296457
 IC50 6.4 6.4 395.6 1
PC-3M
CHEMBL4296484
 IC50 5.76 5.76 1725.0 1
HMEC
CHEMBL614734
 IC50 5.49 5.49 3230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 147.9 nM 6.83 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 29886322
HepG2 IC50 = 245.7 nM 6.61 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... 29886322
MCF7 IC50 = 277.4 nM 6.56 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 29886322
L02 IC50 = 395.6 nM 6.4 Cytotoxicity against human L02 cells assessed as growth inhibition after 72 hrs ... 29886322
A549 IC50 = 600.4 nM 6.22 Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me... 34098082
PC-3M IC50 = 1725.0 nM 5.76 Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m... 34098082
HMEC IC50 = 3230.0 nM 5.49 Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me... 34098082
HepG2 IC50 = 50794.0 nM 4.29 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 1
29886322 10.1016/j.ejmech.2018.05.052 L02 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