Compound Detail
CHEMBL2426245
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Nc1nc2[nH]cc(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL2426245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGUQGNWNDPTPDO-VIFPVBQESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
0.53
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Cryptosporidium hominis thymidylate synthase | 23927969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23927969 | 10.1016/j.bmcl.2013.07.037 | Unchecked | 2 |
| 23927969 | 10.1016/j.bmcl.2013.07.037 | Thymidylate synthase | 1 |
| 25602637 | 10.1021/jm501787c | Reduced folate transporter | 1 |
| 25602637 | 10.1021/jm501787c | R2 | 1 |
| 25602637 | 10.1021/jm501787c | Folate receptor alpha | 1 |
| 25602637 | 10.1021/jm501787c | Proton-coupled folate transporter | 1 |
| 25602637 | 10.1021/jm501787c | ADMET | 1 |
| 25602637 | 10.1021/jm501787c | KB | 1 |
Data from ChEMBL 36 via Core Engine