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Compound Detail

CHEMBL4779080

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

Basic Information

ChEMBL ID CHEMBL4779080
Phase Preclinical
Structure Type MOL
InChI Key DSGTYIWDHRYRKI-HNNXBMFYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

541.4
MW (Da)
4.19
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.45
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 C22H24INO5S
MW 541.41
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.45

Activity Summary

IC50 11 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 8.15 8.14 7.0 2
Unchecked
CHEMBL612545
 IC50 8.06 6.8133 8.7 3
A549
CHEMBL392
 IC50 7.96 7.96 11.0 2
MCF7
CHEMBL387
 IC50 7.78 7.775 16.6 2
BALB/3T3
CHEMBL613876
 IC50 6.94 6.94 115.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 7.0 nM 8.15 Antiproliferative activity against human LoVo cells incubated for 72 hrs by sulf... 32432867
LoVo IC50 = 7.4 nM 8.13 Antiproliferative activity against human LoVo cells incubated for 72 hrs by SRB ... 33465696
Unchecked IC50 = 8.7 nM 8.06 Antiproliferative activity against human ALL5 cells incubated for 120 hrs follow... 33465696
A549 IC50 = 11.0 nM 7.96 Antiproliferative activity against human A549 cells incubated for 72 hrs by sulf... 32432867
A549 IC50 = 11.1 nM 7.96 Antiproliferative activity against human A549 cells incubated for 72 hrs by SRB ... 33465696
MCF7 IC50 = 16.6 nM 7.78 Antiproliferative activity against human MCF-7 cells incubated for 72 hrs by SRB... 33465696
MCF7 IC50 = 17.0 nM 7.77 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by sulf... 32432867
BALB/3T3 IC50 = 115.0 nM 6.94 Cytotoxicity against mouse BALB/3T3 cells incubated for 72 hrs by sulforhodamine... 32432867
BALB/3T3 IC50 = 115.0 nM 6.94 Antiproliferative activity against mouse BALB/3T3 cells incubated for 72 hrs by ... 33465696
Unchecked IC50 = 642.0 nM 6.19 Antiproliferative activity against human LoVo/DX cells incubated for 72 hrs by s... 32432867
Unchecked IC50 = 642.0 nM 6.19 Antiproliferative activity against doxorubicin-resistant human LoVo/DX cells inc... 33465696

Literature References

PubMed DOI Target Context # Activities
33465696 10.1016/j.bmc.2021.116014 Unchecked 6
33465696 10.1016/j.bmc.2021.116014 MCF7 2
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
33465696 10.1016/j.bmc.2021.116014 A549 1
33465696 10.1016/j.bmc.2021.116014 LoVo 1
33465696 10.1016/j.bmc.2021.116014 BALB/3T3 1

Data from ChEMBL 36 via Core Engine