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Compound Detail

CHEMBL4170805

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O=C1NC(=S)NC(=O)C1=C/C=C/c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170805
Phase Preclinical
Structure Type MOL
InChI Key NLTGIJOCUNKUCA-HNQUOIGGSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
1.22
ALogP
4
HBA
2
HBD
58.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8N2O2S2
MW 264.33
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.57

Activity Summary

IC50 11 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHL-1
CHEMBL1075422
 IC50 5.41 5.275 3900.0 2
UACC-903
CHEMBL612446
 IC50 5.4 5.245 4000.0 2
MDA-MB-231
CHEMBL400
 IC50 5.12 5.12 7600.0 1
HCT-116
CHEMBL394
 IC50 5.11 5.11 7700.0 1
WM 266-4
CHEMBL4296510
 IC50 5.1 5.1 7900.0 1
Unchecked
CHEMBL612545
 IC50 4.97 4.94 10600.0 2
MCF7
CHEMBL387
 IC50 4.79 4.79 16200.0 1
PANC-1
CHEMBL614139
 IC50 4.72 4.72 19100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHL-1 IC50 = 3900.0 nM 5.41 Antiproliferative activity against human CHL-1 cells harboring wild type BRAF af... 29133035
UACC-903 IC50 = 4000.0 nM 5.4 Cytotoxicity against human UACC-903 cells assessed as cell viability at 25 uM af... 29133035
CHL-1 IC50 = 7200.0 nM 5.14 Antiproliferative activity against human CHL-1 cells harboring wild type BRAF af... 29133035
MDA-MB-231 IC50 = 7600.0 nM 5.12 Antiproliferative activity against ER/PR/HER2 deficient human MDA-MB-231 cells a... 29133035
HCT-116 IC50 = 7700.0 nM 5.11 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 29133035
WM 266-4 IC50 = 7900.0 nM 5.1 Antiproliferative activity against human WM266.4 cells after 48 hrs by MTT assay 29133035
UACC-903 IC50 = 8100.0 nM 5.09 Antiproliferative activity against human UACC-903 cells harboring BRAF mutant af... 29133035
Unchecked IC50 = 10600.0 nM 4.97 Antiproliferative activity against human A375M cells after 48 hrs by MTT assay 29133035
Unchecked IC50 = 12400.0 nM 4.91 Antiproliferative activity against human 1205 Lu cells after 48 hrs by MTT assay 29133035
MCF7 IC50 = 16200.0 nM 4.79 Antiproliferative activity against human MCF7 cells expressing ER/PR/HER2 after ... 29133035
PANC-1 IC50 = 19100.0 nM 4.72 Antiproliferative activity against human PANC1 cells after 48 hrs by MTT assay 29133035

Literature References

PubMed DOI Target Context # Activities
29133035 10.1016/j.ejmech.2017.11.006 UACC-903 24
29133035 10.1016/j.ejmech.2017.11.006 CHL-1 8
29133035 10.1016/j.ejmech.2017.11.006 Unchecked 5
29133035 10.1016/j.ejmech.2017.11.006 MDA-MB-231 2
29133035 10.1016/j.ejmech.2017.11.006 MCF7 2
29133035 10.1016/j.ejmech.2017.11.006 WM 266-4 1
29133035 10.1016/j.ejmech.2017.11.006 PANC-1 1
29133035 10.1016/j.ejmech.2017.11.006 HCT-116 1
29133035 10.1016/j.ejmech.2017.11.006 MCF-10A 1

Data from ChEMBL 36 via Core Engine