Compound Detail
CHEMBL33815
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CN(Cc1ccc(C(=O)NC(=O)[C@H](N)CCC(=O)O)cc1)c1cnc2nc(N)nc(N)c2c1
Basic Information
| ChEMBL ID | CHEMBL33815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCUWNHFCHDFFHC-OAHLLOKOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
0.27
ALogP
10
HBA
5
HBD
203.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2902 | IC50 | 8.66 | 7.715 | 2.2 | 2 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 2.2 | nM | 8.66 | Inhibitory activity against recombinant sf dihydrofolate reductase(in 50 uM dihy... | 8691474 |
| Dihydrofolate reductase | IC50 | = | 13.0 | nM | 7.89 | Inhibitory activity against recombinant ec dihydrofolate reductase(in 50 uM dihy... | 8691474 |
| Dihydrofolate reductase | IC50 | = | 170.0 | nM | 6.77 | Inhibitory activity against recombinant lc dihydrofolate reductase(in 50 uM dihy... | 8691474 |
| Dihydrofolate reductase | IC50 | = | 650.0 | nM | 6.19 | Inhibitory activity against recombinant human dihydrofolate reductase(in 50 uM d... | 8691474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691474 | 10.1021/jm950786p | Dihydrofolate reductase | 4 |
| 8691474 | 10.1021/jm950786p | Unchecked | 4 |
Data from ChEMBL 36 via Core Engine