Compound Detail
CHEMBL285952
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Basic Information
| ChEMBL ID | CHEMBL285952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPEHOQPIOJRIRA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
262.1
MW (Da)
0.52
ALogP
4
HBA
5
HBD
135.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-dehydroquinate synthase CHEMBL3554 | Ki | 5.77 | 5.535 | 1700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-dehydroquinate synthase | Ki | = | 1700.0 | nM | 5.77 | Inhibition constant for binding to Zn2+ form of 3-dehydroquinate synthase (DHQ) ... | 11412967 |
| 3-dehydroquinate synthase | Ki | = | 5000.0 | nM | 5.3 | Inhibition constant for binding to Co2+ form of 3-dehydroquinate synthase (DHQ) ... | 11412967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11412967 | 10.1016/s0960-894x(01)00065-8 | 3-dehydroquinate synthase | 2 |
Data from ChEMBL 36 via Core Engine