Compound Detail
CHEMBL114058
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Basic Information
| ChEMBL ID | CHEMBL114058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGTKNTAMQRRYRV-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
2.43
ALogP
8
HBA
3
HBD
117.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.12 | 6.07 | 750.0 | 2 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.64 | 4.64 | 22700.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Dihydrofolate reductase CHEMBL2902 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 750.0 | nM | 6.12 | Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR... | 9719595 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 950.0 | nM | 6.02 | Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDH... | 9719595 |
| Dihydrofolate reductase | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia... | 9719595 |
| Dihydrofolate reductase | IC50 | = | 22700.0 | nM | 4.64 | Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR) | 9719595 |
| Dihydrofolate reductase | IC50 | = | 25000.0 | nM | 4.6 | Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHF... | 9719595 |
| Dihydrofolate reductase | IC50 | = | 37000.0 | nM | 4.43 | Inhibitory activity against Dihydrofolate reductase from Lactobacillus casei (lc... | 9719595 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9719595 | 10.1021/jm980081y | Dihydrofolate reductase | 5 |
| 9719595 | 10.1021/jm980081y | Bifunctional dihydrofolate reductase-thymidylate synthase | 2 |
Data from ChEMBL 36 via Core Engine