Compound Detail
CHEMBL118877
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Basic Information
| ChEMBL ID | CHEMBL118877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPOXGDKAMUYYMS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
4.20
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL3963 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Dihydrofolate reductase CHEMBL3565 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.06 | 5.06 | 8750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 10.0 | nM | 8.0 | Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei | 3100802 |
| Dihydrofolate reductase | IC50 | = | 32.0 | nM | 7.5 | Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli | 3100802 |
| Dihydrofolate reductase | IC50 | = | 64.0 | nM | 7.19 | Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrho... | 3100802 |
| Dihydrofolate reductase | IC50 | = | 8750.0 | nM | 5.06 | Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver | 3100802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3100802 | 10.1021/jm00385a017 | Dihydrofolate reductase | 3 |
| 3100802 | 10.1021/jm00385a017 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine