Compound Detail
CHEMBL515337
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OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL515337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFQAIVOLLRKKHP-NVQRDWNXSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
1.15
ALogP
10
HBA
5
HBD
137.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.7
Ki 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.7 | 6.56 | 200.0 | 2 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Leishmania mexicana CHEMBL612880 | IC50 | 5.04 | 5.04 | 9010.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.01 | 4.01 | 97300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 200.0 | nM | 6.7 | Antitrypanosomal activity against tbat1 knockout Trypanosoma cruzi BS221 infecte... | 17698622 |
| Trypanosoma cruzi | IC50 | = | 380.0 | nM | 6.42 | Antitrypanosomal activity against wild type Trypanosoma cruzi BS221 infected in ... | 17698622 |
| Trypanosoma brucei rhodesiense | IC50 | = | 400.0 | nM | 6.4 | Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 infected i... | 17698622 |
| Leishmania mexicana | IC50 | = | 9010.0 | nM | 5.04 | Antiprotozoal activity against axenic Leishmania mexicana amastigotes by alamar ... | 17698622 |
| Unchecked | Ki | = | 20000.0 | nM | 4.7 | Inhibition of Trypanosoma brucei brucei 427 P2 transporter-mediated [3H]adenosin... | 17698622 |
| L6 | IC50 | = | 97300.0 | nM | 4.01 | Cytotoxicity against rat L6 cells | 17698622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17698622 | 10.1128/aac.00425-07 | Trypanosoma cruzi | 3 |
| 17698622 | 10.1128/aac.00425-07 | Unchecked | 2 |
| 17698622 | 10.1128/aac.00425-07 | Trypanosoma brucei brucei | 2 |
| 17698622 | 10.1128/aac.00425-07 | Leishmania major | 2 |
| 17698622 | 10.1128/aac.00425-07 | Plasmodium falciparum | 1 |
| 17698622 | 10.1128/aac.00425-07 | L6 | 1 |
| 17698622 | 10.1128/aac.00425-07 | Trypanosoma brucei rhodesiense | 1 |
| 17698622 | 10.1128/aac.00425-07 | Leishmania mexicana | 1 |
| 17698622 | 10.1128/aac.00425-07 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine