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Compound Detail

CHEMBL4167643

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@H](Cc3ccccc3)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 CHEMBL4167643
Phase Preclinical
Structure Type MOL
InChI Key FHYBAWUTPHHULN-WJPJZKLUSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

661.7
MW (Da)
5.10
ALogP
11
HBA
1
HBD
137.1
PSA (Ų)
0.24
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H39NO11
MW 661.70
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness 0.79

Activity Summary

IC50 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3M
CHEMBL4296484
 IC50 7.7 7.7 20.1 1
A549
CHEMBL392
 IC50 7.63 7.575 23.4 2
L02
CHEMBL4296457
 IC50 7.11 7.11 78.4 1
HepG2
CHEMBL395
 IC50 7.06 7.06 87.1 1
MCF7
CHEMBL387
 IC50 7.02 5.58 95.3 2
HMEC
CHEMBL614734
 IC50 5.61 5.61 2462.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3M IC50 = 20.15 nM 7.7 Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m... 34098082
A549 IC50 = 23.41 nM 7.63 Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me... 34098082
A549 IC50 = 30.2 nM 7.52 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 29886322
L02 IC50 = 78.4 nM 7.11 Cytotoxicity against human L02 cells assessed as growth inhibition after 72 hrs ... 29886322
HepG2 IC50 = 87.1 nM 7.06 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... 29886322
MCF7 IC50 = 95.3 nM 7.02 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 29886322
HMEC IC50 = 2462.0 nM 5.61 Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me... 34098082
MCF7 IC50 = 72393.0 nM 4.14 Cytotoxicity in human MCF7 cells assessed as inhibition of cell proliferation me... 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