Compound Detail
CHEMBL3747361
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O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(F)c3)c3nc(Cc4ccccc4F)c[nH]3)cc2)S(=O)(=O)N1
Basic Information
| ChEMBL ID | CHEMBL3747361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMVYGNISHMMTBE-DQEYMECFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
586.6
MW (Da)
3.43
ALogP
6
HBA
3
HBD
138.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 64.0 | nM | 7.19 | Inhibition of PTP1B (unknown origin) | 26230724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26230724 | 10.1021/acs.jmedchem.5b00586 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine