Compound Detail
CHEMBL2177120
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Basic Information
| ChEMBL ID | CHEMBL2177120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIVNLDZUMCJFAG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
1.78
ALogP
10
HBA
3
HBD
162.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pteridine reductase 1 CHEMBL6194 | Ki | 7.11 | 7.11 | 78.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pteridine reductase 1 | Ki | = | 78.0 | nM | 7.11 | Inhibition of Leishmania major PTR1 by spectrophotometric assay | 22946585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22946585 | 10.1021/jm300563f | Pteridine reductase 1 | 2 |
| 22946585 | 10.1021/jm300563f | Thymidylate synthase | 1 |
| 22946585 | 10.1021/jm300563f | Leishmania major | 1 |
| 22946585 | 10.1021/jm300563f | Dihydrofolate reductase | 1 |
| 22946585 | 10.1021/jm300563f | Unchecked | 1 |
| 22946585 | 10.1021/jm300563f | MRC5 | 1 |
| 22946585 | 10.1021/jm300563f | Leishmania mexicana | 1 |
Data from ChEMBL 36 via Core Engine