Compound Detail
CHEMBL53193
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Basic Information
| ChEMBL ID | CHEMBL53193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCMRPHMVLYACMM-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
304.4
MW (Da)
1.72
ALogP
7
HBA
2
HBD
91.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL5457 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 300.0 | nM | 6.52 | Inhibitory concentration against Mycobacterium avium dihydrofolate reductase | 15026078 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 2800.0 | nM | 5.55 | Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase | 15026078 |
| Dihydrofolate reductase | IC50 | = | 13000.0 | nM | 4.89 | Inhibitory concentration against Pneumocystis carinii dihydrofolate reductase | 15026078 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15026078 | 10.1016/j.bmcl.2003.12.103 | Dihydrofolate reductase | 3 |
| 15026078 | 10.1016/j.bmcl.2003.12.103 | Unchecked | 3 |
| 15026078 | 10.1016/j.bmcl.2003.12.103 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine