Compound Detail
CHEMBL102756
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O=C(O)CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)c1ccccc1-c1ccc(C(=O)CBr)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL102756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKUPXFWJLLUUQQ-XJDOXCRVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
634.4
MW (Da)
1.44
ALogP
7
HBA
6
HBD
216.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.0 | 5.0 | 9900.0 | 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 | = | 9900.0 | nM | 5.0 | Dissociation constant towards Protein-tyrosine phosphatase 1B receptor-inhibitor... | 12372498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372498 | 10.1016/s0960-894x(02)00681-9 | Tyrosine-protein phosphatase non-receptor type 1 | 3 |
| 12372498 | 10.1016/s0960-894x(02)00681-9 | Tyrosine-protein phosphatase non-receptor type 6 | 3 |
Data from ChEMBL 36 via Core Engine