Compound Detail
CHEMBL140597
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Basic Information
| ChEMBL ID | CHEMBL140597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJJLQSAMJQRNHA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
1.04
ALogP
9
HBA
2
HBD
143.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2363 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 880.0 | nM | 6.06 | Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver | 9804692 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 940.0 | nM | 6.03 | Inhibitory activity against dihydrofolate reductase (DHFR) from Toxoplasma gondi... | 9804692 |
| Dihydrofolate reductase | IC50 | = | 2700.0 | nM | 5.57 | Inhibitory activity against dihydrofolate reductase (DHFR) from Pneumocystis car... | 9804692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804692 | 10.1021/jm980206z | Dihydrofolate reductase | 2 |
| 9804692 | 10.1021/jm980206z | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 9804692 | 10.1021/jm980206z | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 9804692 | 10.1021/jm980206z | Dihydrofolate reductase; T. gondii vs rat | 1 |
Data from ChEMBL 36 via Core Engine