Compound Detail
CHEMBL244361
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Cc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(C(=O)O)c1OCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL244361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKMFFQCFDPIEQU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
4.29
ALogP
7
HBA
3
HBD
133.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 8.1 | 8.1 | 8.0 | 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 | = | 8.0 | nM | 8.1 | Inhibition of human recombinant PTP1B | 17705360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17705360 | 10.1021/jm0702478 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine