Compound Detail
CHEMBL546890
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL546890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQSBJSIIKPEFOX-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
2.41
ALogP
6
HBA
3
HBD
99.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.24
Kd 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL4614 | Kd | 5.8 | 5.8 | 1580.0 | 1 |
| Pteridine reductase 1 CHEMBL6194 | Kd | 5.54 | 5.54 | 2850.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.24 | 5.24 | 5720.0 | 1 |
| Leishmania mexicana CHEMBL612880 | IC50 | 4.84 | 4.84 | 14590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | Kd | = | 1580.0 | nM | 5.8 | Binding affinity to Leishmania major DHFR | 25576738 |
| Pteridine reductase 1 | Kd | = | 2850.0 | nM | 5.54 | Binding affinity to Leishmania major pteridine reductase 1 | 25576738 |
| No relevant target | IC50 | = | 5720.0 | nM | 5.24 | Antioxidant activity assessed as inhibition of ABTS free radical scavenging acti... | 25899334 |
| Leishmania mexicana | IC50 | = | 14590.0 | nM | 4.84 | Antiparasitic activity against promastigote form of Leishmania mexicana MHOM/BZ/... | 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 |
| 25899334 | 10.1016/j.ejmech.2015.04.028 | Trypanosoma cruzi | 2 |
| 25899334 | 10.1016/j.ejmech.2015.04.028 | Plasmodium berghei | 2 |
| 25576738 | 10.1016/j.ejmech.2014.12.051 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 25576738 | 10.1016/j.ejmech.2014.12.051 | Pteridine reductase 1 | 1 |
| 25899334 | 10.1016/j.ejmech.2015.04.028 | Leishmania mexicana | 1 |
| 25899334 | 10.1016/j.ejmech.2015.04.028 | Vero | 1 |
| 25899334 | 10.1016/j.ejmech.2015.04.028 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine