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Compound Detail

CHEMBL207958

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O=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCc1ccccc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL207958
Phase Preclinical
Structure Type MOL
InChI Key HXNBAOLVPAWYLT-NVNXTCNLSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

485.2
MW (Da)
5.28
ALogP
4
HBA
1
HBD
38.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11Br2NO2S2
MW 485.22
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.66

Activity Summary

IC50 4 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein tyrosine phosphatase type IVA 3
CHEMBL4162
 IC50 6.05 6.02 900.0 3
DLD-1
CHEMBL614285
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein tyrosine phosphatase type IVA 3 IC50 = 900.0 nM 6.05 Inhibition of human recombinant PRL-3 16530413
Protein tyrosine phosphatase type IVA 3 IC50 = 900.0 nM 6.05 Inhibition of PRL-3 21420867
Protein tyrosine phosphatase type IVA 3 IC50 = 1100.0 nM 5.96 Inhibition of human His6-tagged full length PRL3 assessed as inhibition of DiFMU... 23726031
DLD-1 IC50 = 7000.0 nM 5.16 Antimigratory activity against human DLD1 cells overexpressing PRL3 by crystal v... 23726031

Literature References

PubMed DOI Target Context # Activities
23726031 10.1016/j.bmcl.2013.04.092 DLD-1 8
23726031 10.1016/j.bmcl.2013.04.092 Protein tyrosine phosphatase type IVA 3 6
23726031 10.1016/j.bmcl.2013.04.092 Unchecked 2
23726031 10.1016/j.bmcl.2013.04.092 Low molecular weight phosphotyrosine protein phosphatase 1
23726031 10.1016/j.bmcl.2013.04.092 DU-145 1
23726031 10.1016/j.bmcl.2013.04.092 MDA-MB-231 1
23726031 10.1016/j.bmcl.2013.04.092 NON-PROTEIN TARGET 1
23726031 10.1016/j.bmcl.2013.04.092 MIA PaCa-2 1
23726031 10.1016/j.bmcl.2013.04.092 ASPC1 1
23726031 10.1016/j.bmcl.2013.04.092 Receptor-type tyrosine-protein phosphatase C 1
23726031 10.1016/j.bmcl.2013.04.092 Dual specificity protein phosphatase 22 1
16530413 10.1016/j.bmcl.2006.02.060 Protein tyrosine phosphatase type IVA 3 1
23726031 10.1016/j.bmcl.2013.04.092 Dual specificity protein phosphatase 10 1
23726031 10.1016/j.bmcl.2013.04.092 Tyrosine-protein phosphatase non-receptor type 1 1
23726031 10.1016/j.bmcl.2013.04.092 Tyrosine-protein phosphatase non-receptor type 11 1
23726031 10.1016/j.bmcl.2013.04.092 Tyrosine-protein phosphatase non-receptor type 2 1
23726031 10.1016/j.bmcl.2013.04.092 Dual specificity protein phosphatase 3 1
21420867 10.1016/j.bmc.2011.02.047 Protein tyrosine phosphatase type IVA 3 1
16530413 10.1016/j.bmcl.2006.02.060 B16-F10 1

Data from ChEMBL 36 via Core Engine