Compound Detail
CHEMBL137942
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Basic Information
| ChEMBL ID | CHEMBL137942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYLYXKMAGOPZRD-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.8
MW (Da)
3.09
ALogP
8
HBA
3
HBD
117.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2363 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of Dihydrofolate reductase (DHFR) of in rat liver | 7799402 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Dihydrofolate reductase of Toxoplasma gondii | 7799402 |
| Dihydrofolate reductase | IC50 | = | 33.0 | nM | 7.48 | Inhibition of Dihydrofolate reductase of Pneumocystis carinii | 7799402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7799402 | 10.1021/jm00052a011 | Dihydrofolate reductase | 2 |
| 7799402 | 10.1021/jm00052a011 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 7799402 | 10.1021/jm00052a011 | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 7799402 | 10.1021/jm00052a011 | Dihydrofolate reductase; T. gondii vs rat | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Cryptosporidium parvum | 1 |
Data from ChEMBL 36 via Core Engine