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Compound Detail

CHEMBL4174065

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

Basic Information

ChEMBL ID CHEMBL4174065
Phase Preclinical
Structure Type MOL
InChI Key KKEHVLQBJGUKRD-VUHWMDJISA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

571.6
MW (Da)
3.48
ALogP
11
HBA
1
HBD
137.1
PSA (Ų)
0.39
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 C29H33NO11
MW 571.58
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 0.90

Activity Summary

IC50 9 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3M
CHEMBL4296484
 IC50 8.89 8.89 1.3 1
A549
CHEMBL392
 IC50 8.8 8.41 1.6 2
L02
CHEMBL4296457
 IC50 8.14 8.14 7.3 1
MCF7
CHEMBL387
 IC50 7.95 7.95 11.3 1
HepG2
CHEMBL395
 IC50 7.58 5.935 26.6 2
HMEC
CHEMBL614734
 IC50 6.12 6.12 768.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3M IC50 = 1.28 nM 8.89 Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m... 34098082
A549 IC50 = 1.6 nM 8.8 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 29886322
L02 IC50 = 7.3 nM 8.14 Cytotoxicity against human L02 cells assessed as growth inhibition after 72 hrs ... 29886322
A549 IC50 = 9.54 nM 8.02 Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me... 34098082
MCF7 IC50 = 11.3 nM 7.95 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 29886322
HepG2 IC50 = 26.6 nM 7.58 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... 29886322
HMEC IC50 = 768.1 nM 6.12 Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me... 34098082
HepG2 IC50 = 50739.0 nM 4.29 Cytotoxicity in human HepG2 cells assessed as inhibition of cell proliferation m... 34098082

Literature References

PubMed DOI Target Context # Activities
34098082 10.1016/j.bmcl.2021.128174 PC-3M 23
29886322 10.1016/j.ejmech.2018.05.052 A549 3
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 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
34098082 10.1016/j.bmcl.2021.128174 Unchecked 1
34098082 10.1016/j.bmcl.2021.128174 RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine