Compound Detail
CHEMBL3410463
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Basic Information
| ChEMBL ID | CHEMBL3410463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OINKATJNOAYBEF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
310.3
MW (Da)
2.31
ALogP
7
HBA
3
HBD
133.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614 | Kd | 6.62 | 6.62 | 241.0 | 1 |
| Pteridine reductase 1 CHEMBL6194 | Kd | 5.84 | 5.84 | 1430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | Kd | = | 241.0 | nM | 6.62 | Binding affinity to Leishmania major DHFR | 25576738 |
| Pteridine reductase 1 | Kd | = | 1430.0 | nM | 5.84 | Binding affinity to Leishmania major pteridine reductase 1 | 25576738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25576738 | 10.1016/j.ejmech.2014.12.051 | No relevant target | 2 |
| 25576738 | 10.1016/j.ejmech.2014.12.051 | Leishmania mexicana | 2 |
| 25576738 | 10.1016/j.ejmech.2014.12.051 | Pteridine reductase 1 | 1 |
| 25576738 | 10.1016/j.ejmech.2014.12.051 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine