Compound Detail
CHEMBL443705
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CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL443705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPGZZLCILZSYOC-UNCBZGBMSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
15
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
-0.55
ALogP
9
HBA
3
HBD
128.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.5 | 6.04 | 319.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 4.2 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 319.0 | nM | 6.5 | Antiparasitic activity against Trypanosoma brucei rhodesiense STIB 900 clone aft... | 19289530 |
| Trypanosoma brucei rhodesiense | IC50 | = | 2600.0 | nM | 5.58 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense | 19419862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19289530 | 10.1128/aac.01674-08 | S-adenosylmethionine decarboxylase proenzyme | 2 |
| 19289530 | 10.1128/aac.01674-08 | Plasma | 2 |
| 19289530 | 10.1128/aac.01674-08 | Liver microsomes | 2 |
| 19289530 | 10.1128/aac.01674-08 | Hepatocyte | 2 |
| 19419862 | 10.1016/j.bmcl.2009.04.096 | Unchecked | 1 |
| 19419862 | 10.1016/j.bmcl.2009.04.096 | Trypanosoma brucei rhodesiense | 1 |
| 19419862 | 10.1016/j.bmcl.2009.04.096 | Trypanosoma brucei brucei | 1 |
| 19289530 | 10.1128/aac.01674-08 | Trypanosoma brucei rhodesiense | 1 |
| 19289530 | 10.1128/aac.01674-08 | ADMET | 1 |
| 19289530 | 10.1128/aac.01674-08 | No relevant target | 1 |
| 19289530 | 10.1128/aac.01674-08 | Cytochrome P450 3A4 | 1 |
| 19289530 | 10.1128/aac.01674-08 | Cytochrome P450 2D6 | 1 |
| 19289530 | 10.1128/aac.01674-08 | Cytochrome P450 2C9 | 1 |
| 19289530 | 10.1128/aac.01674-08 | Cytochrome P450 2C19 | 1 |
| 19289530 | 10.1128/aac.01674-08 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine