Compound Detail
CHEMBL145579
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CN(Cc1cnc2cc(N)cc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL145579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEPKRPPZUGAIMY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
2.63
ALogP
8
HBA
5
HBD
184.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1926 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 190.0 | nM | 6.72 | Inhibitory activity was determined against dihydrofolate reductase in Pneumocyst... | 7490723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7490723 | 10.1021/jm00024a001 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine