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

CHEMBL4458551

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
COc1c(Br)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458551
Phase Preclinical
Structure Type MOL
InChI Key LLFBPNMSLVUHNP-HNNXBMFYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

494.4
MW (Da)
4.35
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24BrNO5S
MW 494.41
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.58

Activity Summary

IC50 11 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.27 7.3367 5.4 3
A549
CHEMBL392
 IC50 8.0 8.0 10.0 2
LoVo
CHEMBL614721
 IC50 7.87 7.86 13.6 2
MCF7
CHEMBL387
 IC50 7.83 7.825 14.8 2
BALB/3T3
CHEMBL613876
 IC50 6.99 6.99 103.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.4 nM 8.27 Antiproliferative activity against human ALL5 cells assessed as reduction in cel... 31653441
A549 IC50 = 10.1 nM 8.0 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31653441
A549 IC50 = 10.0 nM 8.0 Antiproliferative activity against human A549 cells incubated for 72 hrs by sulf... 32432867
LoVo IC50 = 13.6 nM 7.87 Antiproliferative activity against human LoVo cells assessed as reduction in cel... 31653441
LoVo IC50 = 14.0 nM 7.85 Antiproliferative activity against human LoVo cells incubated for 72 hrs by sulf... 32432867
MCF7 IC50 = 14.8 nM 7.83 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31653441
MCF7 IC50 = 15.0 nM 7.82 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by sulf... 32432867
BALB/3T3 IC50 = 103.2 nM 6.99 Antiproliferative activity against mouse BALB/3T3 cells assessed as reduction in... 31653441
BALB/3T3 IC50 = 103.0 nM 6.99 Cytotoxicity against mouse BALB/3T3 cells incubated for 72 hrs by sulforhodamine... 32432867
Unchecked IC50 = 134.9 nM 6.87 Antiproliferative activity against human LoVo/DX cells assessed as reduction in ... 31653441
Unchecked IC50 = 135.0 nM 6.87 Antiproliferative activity against human LoVo/DX cells incubated for 72 hrs by s... 32432867

Literature References

PubMed DOI Target Context # Activities
31653441 10.1016/j.bmc.2019.115144 Unchecked 22
31653441 10.1016/j.bmc.2019.115144 MCF7 13
31653441 10.1016/j.bmc.2019.115144 BALB/3T3 1
31653441 10.1016/j.bmc.2019.115144 LoVo 1
31653441 10.1016/j.bmc.2019.115144 A549 1
32432867 10.1021/acs.jmedchem.0c00222 A549 1
32432867 10.1021/acs.jmedchem.0c00222 MCF7 1
32432867 10.1021/acs.jmedchem.0c00222 LoVo 1
32432867 10.1021/acs.jmedchem.0c00222 Unchecked 1
32432867 10.1021/acs.jmedchem.0c00222 BALB/3T3 1

Data from ChEMBL 36 via Core Engine