Compound Detail
CHEMBL35020
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Basic Information
| ChEMBL ID | CHEMBL35020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDATUBLGQYKORE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
2.34
ALogP
6
HBA
3
HBD
124.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL5457 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | 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 | = | 1.5 | nM | 8.82 | Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium | 14998335 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 5.5 | nM | 8.26 | Inhibitory concentration against dihydrofolate reductase of Toxoplasma gondii | 14998335 |
| Dihydrofolate reductase | IC50 | = | 23.0 | nM | 7.64 | Inhibitory concentration against dihydrofolate reductace enzyme of Pneumocystis ... | 14998335 |
| Dihydrofolate reductase | IC50 | = | 650.0 | nM | 6.19 | Inhibitory concentration against dihydrofolate reductase of rat liver | 14998335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998335 | 10.1021/jm030438k | Dihydrofolate reductase | 6 |
| 14998335 | 10.1021/jm030438k | Mycobacterium avium | 5 |
| 14998335 | 10.1021/jm030438k | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine