Compound Detail
CHEMBL2017850
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O=C(O)c1csc(-c2ccc(CC(C(=O)c3ccc(Cl)cc3)c3ccc(F)c(F)c3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL2017850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZKVNDNBZNCDGL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
483.9
MW (Da)
6.65
ALogP
4
HBA
1
HBD
67.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 600.0 | nM | 6.22 | Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-n... | 22424978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22424978 | 10.1016/j.bmcl.2012.02.070 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 22424978 | 10.1016/j.bmcl.2012.02.070 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine