Compound Detail
CHEMBL3244832
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CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2C)cc1)C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL3244832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIITZYADNJQCEM-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
2.72
ALogP
10
HBA
4
HBD
171.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL3243913 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 2.4 | nM | 8.62 | Inhibition of Streptococcus faecium dihydrofolate reductase using dihydrofolate ... | 850245 |
| Dihydrofolate reductase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate | 850245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 850245 | 10.1021/jm00214a030 | Dihydrofolate reductase | 2 |
Data from ChEMBL 36 via Core Engine