Compound Detail
CHEMBL1235987
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NC(=O)[C@@H](CS)NC(=O)CCCCCNC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL1235987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNKZDIBIDJQPGC-RBZQAINGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
873.7
MW (Da)
0.95
ALogP
9
HBA
11
HBD
311.9
PSA (Ų)
0.03
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 8.85 | 8.85 | 1.4 | 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 | = | 1.4 | nM | 8.85 | 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