Compound Detail
CHEMBL3622702
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Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3622702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBQDVZMETQWVQD-VIFPVBQESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
-0.37
ALogP
8
HBA
8
HBD
242.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.66
Ki 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1100.0 | nM | 5.96 | Inhibition of Trypanosoma brucei FolD dehydrogenase activity assessed as formati... | 26322631 |
| Unchecked | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of Trypanosoma brucei FolD dehydrogenase activity assessed as formati... | 26322631 |
| Trypanosoma brucei brucei | IC50 | = | 49000.0 | nM | 4.31 | Antiparasitic activity against bloodstream form of Trypanosoma brucei brucei 427... | 26322631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26322631 | 10.1021/acs.jmedchem.5b00687 | Unchecked | 3 |
| 26322631 | 10.1021/acs.jmedchem.5b00687 | Trypanosoma brucei brucei | 2 |
| 26322631 | 10.1021/acs.jmedchem.5b00687 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine