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

CHEMBL4794504

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
CC[C@@]1(OC(=O)CNC(=S)NC(=O)Cc2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794504
Phase Preclinical
Structure Type MOL
InChI Key JVNBBXWGEDKOOM-HKBQPEDESA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

582.6
MW (Da)
2.86
ALogP
9
HBA
2
HBD
128.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H26N4O6S
MW 582.64
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness 0.08

Activity Summary

IC50 6 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 7.91 7.91 12.2 1
A549
CHEMBL392
 IC50 7.46 7.46 34.5 1
KB
CHEMBL398
 IC50 7.12 7.12 75.2 1
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.1 1
MCF7
CHEMBL387
 IC50 6.77 6.77 169.2 1
MDA-MB-231
CHEMBL400
 IC50 6.5 6.5 312.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 12.2 nM 7.91 Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... 31881457
A549 IC50 = 34.5 nM 7.46 Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... 31881457
KB IC50 = 75.2 nM 7.12 Cytotoxicity against human KB cells assessed as growth inhibition measured after... 31881457
Unchecked IC50 = 100.1 nM 7.0 Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... 31881457
MCF7 IC50 = 169.2 nM 6.77 Cytotoxicity against human MCF7 cells assessed as growth inhibition measured aft... 31881457
MDA-MB-231 IC50 = 312.9 nM 6.5 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition measur... 31881457

Literature References

PubMed DOI Target Context # Activities
31881457 10.1016/j.ejmech.2019.111971 Hep 3B2 1
31881457 10.1016/j.ejmech.2019.111971 MCF7 1
31881457 10.1016/j.ejmech.2019.111971 A549 1
31881457 10.1016/j.ejmech.2019.111971 KB 1
31881457 10.1016/j.ejmech.2019.111971 MDA-MB-231 1
31881457 10.1016/j.ejmech.2019.111971 Unchecked 1

Data from ChEMBL 36 via Core Engine