Compound Detail
CHEMBL440285
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Basic Information
| ChEMBL ID | CHEMBL440285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFHURTLPTBNXJR-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
218.2
MW (Da)
0.82
ALogP
3
HBA
4
HBD
98.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas.
Ki 2 meas. best 4.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-dehydroquinate synthase CHEMBL3554 | Ki | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-dehydroquinate synthase | Ki | = | 90000.0 | nM | 4.05 | Inhibition constant for binding to Zn2+ 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 |
| 23025997 | 10.1016/j.bmcl.2012.09.021 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine