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

CHEMBL4741887

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)[C@H](C)NC(=S)NC(=O)c2ccc3ccccc3c2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4741887
Phase Preclinical
Structure Type MOL
InChI Key NIVHDJFOANKGMT-KSLSGZMSSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

632.7
MW (Da)
4.48
ALogP
9
HBA
2
HBD
128.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H28N4O6S
MW 632.70
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness 0.06

Activity Summary

IC50 6 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.11 8.11 7.8 1
KB
CHEMBL398
 IC50 7.27 7.27 53.7 1
Unchecked
CHEMBL612545
 IC50 7.26 7.26 55.2 1
MCF7
CHEMBL387
 IC50 6.86 6.86 136.8 1
Hep 3B2
CHEMBL4296437
 IC50 6.86 6.86 136.8 1
MDA-MB-231
CHEMBL400
 IC50 6.66 6.66 217.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 7.8 nM 8.11 Cytotoxicity against human A549 cells assessed as growth inhibition measured aft... 31881457
KB IC50 = 53.7 nM 7.27 Cytotoxicity against human KB cells assessed as growth inhibition measured after... 31881457
Unchecked IC50 = 55.2 nM 7.26 Cytotoxicity against human KB-VIN cells assessed as growth inhibition measured a... 31881457
Hep 3B2 IC50 = 136.8 nM 6.86 Cytotoxicity against human Hep3B cells assessed as growth inhibition measured af... 31881457
MCF7 IC50 = 136.8 nM 6.86 Cytotoxicity against human MCF7 cells assessed as growth inhibition measured aft... 31881457
MDA-MB-231 IC50 = 217.6 nM 6.66 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