Compound Detail
CHEMBL453439
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Basic Information
| ChEMBL ID | CHEMBL453439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKNMXSHKBLYYKN-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
4.33
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Farnesyltransferase, putative CHEMBL5223 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Squalene synthase CHEMBL3338 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.33 | 4.33 | 47200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Farnesyltransferase, putative | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Leishmania major recombinant squalene synthase expressed in Escher... | 17709461 |
| Squalene synthase | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human recombinant squalene synthase expressed in Escherichia coli ... | 17709461 |
| Trypanosoma brucei rhodesiense | IC50 | = | 1100.0 | nM | 5.96 | Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 bloodstrea... | 17709461 |
| Leishmania donovani | IC50 | = | 1100.0 | nM | 5.96 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 axenic amast... | 17709461 |
| Trypanosoma cruzi | IC50 | = | 3100.0 | nM | 5.51 | Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Tulahuen ... | 17709461 |
| Plasmodium falciparum | IC50 | = | 4800.0 | nM | 5.32 | Antiplasmodial activity after 48 hrs against chloroquine and pyrimethamine-resis... | 17709461 |
| L6 | IC50 | = | 47200.0 | nM | 4.33 | Cytotoxicity against rat L6 cells after 72 hrs by resazurin assay | 17709461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17709461 | 10.1128/aac.00205-07 | Leishmania amazonensis | 11 |
| 17709461 | 10.1128/aac.00205-07 | Plasmodium falciparum | 1 |
| 17709461 | 10.1128/aac.00205-07 | Trypanosoma brucei rhodesiense | 1 |
| 17709461 | 10.1128/aac.00205-07 | Trypanosoma cruzi | 1 |
| 17709461 | 10.1128/aac.00205-07 | L6 | 1 |
| 17709461 | 10.1128/aac.00205-07 | Leishmania donovani | 1 |
| 17709461 | 10.1128/aac.00205-07 | Squalene synthase | 1 |
| 17709461 | 10.1128/aac.00205-07 | Farnesyltransferase, putative | 1 |
Data from ChEMBL 36 via Core Engine