Compound Detail
CHEMBL454996
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Basic Information
| ChEMBL ID | CHEMBL454996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTBKABKNDSZTIA-AATRIKPKSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
238.2
MW (Da)
1.12
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania major CHEMBL612879 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.13 | 4.13 | 74000.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.01 | 4.01 | 97000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania major | IC50 | = | 72000.0 | nM | 4.14 | Antileishmanial activity against Leishmania major LV39 promastigotes after 96 hr... | 12502308 |
| Leishmania infantum | IC50 | = | 74000.0 | nM | 4.13 | Antileishmanial activity against Leishmania infantum D.SCH promastigotes after 9... | 12502308 |
| Leishmania donovani | IC50 | = | 97000.0 | nM | 4.01 | Antileishmanial activity against Leishmania donovani LV9 promastigotes after 96 ... | 12502308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12502308 | 10.1021/np020244s | Leishmania infantum | 2 |
| 12502308 | 10.1021/np020244s | Leishmania donovani | 2 |
| 12502308 | 10.1021/np020244s | Leishmania major | 1 |
| 12502308 | 10.1021/np020244s | RAW264.7 | 1 |
| 12502308 | 10.1021/np020244s | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine