Compound Detail
CHEMBL5598083
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COc1cc2ccn(C(=O)[C@H]3[C@@H](C(=O)O)[C@@H]4CC[C@H]3O4)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL5598083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJTREUZFYALIRW-KOZAUXTDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
2.18
ALogP
6
HBA
1
HBD
87.0
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tissue factor pathway inhibitor 2 CHEMBL6066240 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tissue factor pathway inhibitor 2 | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in... | 39136241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39136241 | 10.1021/acs.jmedchem.4c01304 | Tissue factor pathway inhibitor 2 | 1 |
Data from ChEMBL 36 via Core Engine