Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5205518

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)c1ccc2cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)c(O)c3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205518
Phase Preclinical
Structure Type MOL
InChI Key JGSNKQKHCVSYDV-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
6.38
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26O3
MW 398.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.27

Activity Summary

IC50 4 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.68 6.68 210.0 1
NCI-H460
CHEMBL396
 IC50 6.66 6.66 220.0 1
Unchecked
CHEMBL612545
 IC50 6.51 5.71 310.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 210.0 nM 6.68 Antiproliferative activity against human A2780 cells incubated for 24 hrs follow... 34772529
NCI-H460 IC50 = 220.0 nM 6.66 Antiproliferative activity against human NCI-H460 cells incubated for 24 hrs fol... 34772529
Unchecked IC50 = 310.0 nM 6.51 Antiproliferative activity against multi-drug resistant human A2780-DX cells inc... 34772529
Unchecked IC50 = 12400.0 nM 4.91 Antiproliferative activity against human H460-R9A cells incubated for 24 hrs fol... 34772529

Literature References

PubMed DOI Target Context # Activities
34772529 10.1016/j.ejmech.2021.113971 Unchecked 4
34772529 10.1016/j.ejmech.2021.113971 NCI-H460 1
34772529 10.1016/j.ejmech.2021.113971 A2780 1

Data from ChEMBL 36 via Core Engine