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

CHEMBL4455564

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
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3NC(=O)CSc3nc5cc(F)ccc5o3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455564
Phase Preclinical
Structure Type MOL
InChI Key IDHLSWNTFCQFNC-VPAJGBAZSA-N
0
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

864.9
MW (Da)
4.95
ALogP
17
HBA
3
HBD
195.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H37FN2O14S2
MW 864.88
Aromatic Rings 5
Heavy Atoms 60
NP-Likeness 0.23

Activity Summary

IC50 8 meas.

Literature References

PubMed DOI Target Context # Activities
32084316 10.1021/acs.jmedchem.9b01354 HepG2 1
32084316 10.1021/acs.jmedchem.9b01354 L02 1
32084316 10.1021/acs.jmedchem.9b01354 A549 1
32084316 10.1021/acs.jmedchem.9b01354 MRC5 1
32084316 10.1021/acs.jmedchem.9b01354 MCF7 1
32084316 10.1021/acs.jmedchem.9b01354 HMEC 1
32084316 10.1021/acs.jmedchem.9b01354 HeLa 1
32084316 10.1021/acs.jmedchem.9b01354 Unchecked 1

Data from ChEMBL 36 via Core Engine