Compound Detail
CHEMBL171629
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Basic Information
| ChEMBL ID | CHEMBL171629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRZMRPPLYPKPTL-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
3.85
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.42
IC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2329 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| HCT-8 CHEMBL613510 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.38 | nM | 9.42 | Inhibition of Dihydrofolate reductase enzyme from Candida albicans | 8632413 |
| Dihydrofolate reductase | Ki | = | 30.0 | nM | 7.52 | Inhibition of human recombinant Dihydrofolate reductase enzyme | 8632413 |
| HCT-8 | IC50 | = | 52.0 | nM | 7.28 | Activity was evaluated against HCT-8 tumor cells | 8632413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8632413 | 10.1021/jm9505122 | Dihydrofolate reductase | 2 |
| 8632413 | 10.1021/jm9505122 | Candida albicans | 1 |
| 8632413 | 10.1021/jm9505122 | HCT-8 | 1 |
Data from ChEMBL 36 via Core Engine