Compound Detail
CHEMBL3905744
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Basic Information
| ChEMBL ID | CHEMBL3905744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQHNNWACZDZXIP-UQCOIBPSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
334.6
MW (Da)
3.13
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 4.45 | 4.45 | 35900.0 | 1 |
| Pteridine reductase 1 CHEMBL6194 | IC50 | 4.35 | 4.35 | 44670.0 | 1 |
| Leishmania braziliensis CHEMBL612878 | IC50 | 4.32 | 4.32 | 48230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 35900.0 | nM | 4.45 | Antileishmanial activity against Leishmania infantum MHOM/BR/74/PP75 strain prom... | 36493616 |
| Pteridine reductase 1 | IC50 | = | 44670.0 | nM | 4.35 | Inhibition of Leishmania major recombinant N-terminal hexa-His tagged PTR1 catal... | 27517809 |
| Leishmania braziliensis | IC50 | = | 48230.0 | nM | 4.32 | Antileishmanial activity against Leishmania braziliensis MHOM/BR/75/M2903 strain... | 36493616 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27517809 | 10.1016/j.ejmech.2016.07.060 | Pteridine reductase 1 | 8 |
| 36493616 | 10.1016/j.ejmech.2022.115002 | ADMET | 2 |
| 36493616 | 10.1016/j.ejmech.2022.115002 | Leishmania braziliensis | 1 |
| 36493616 | 10.1016/j.ejmech.2022.115002 | Leishmania infantum | 1 |
Data from ChEMBL 36 via Core Engine