Compound Detail
CHEMBL189953
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Basic Information
| ChEMBL ID | CHEMBL189953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXQNQGPRVZDOOS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.21
ALogP
9
HBA
2
HBD
135.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL5457 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| Bifunctional dihydrofolate reductase-thymidylate synthase CHEMBL2425 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 9.4 | nM | 8.03 | Inhibitory concentration against Mycobacterium avium DHFR | 15974594 |
| Bifunctional dihydrofolate reductase-thymidylate synthase | IC50 | = | 11.0 | nM | 7.96 | Inhibitory concentration against Toxoplasma gondii DHFR | 15974594 |
| Dihydrofolate reductase | IC50 | = | 14.0 | nM | 7.85 | Inhibitory concentration against rat DHFR | 15974594 |
| Dihydrofolate reductase | IC50 | = | 28.0 | nM | 7.55 | Inhibitory concentration against Pneumocystis carinii DHFR | 15974594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15974594 | 10.1021/jm0581718 | Dihydrofolate reductase | 3 |
| 15974594 | 10.1021/jm0581718 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 15974594 | 10.1021/jm0581718 | Dihydrofolate reductase; P. carinii vs rat | 1 |
| 15974594 | 10.1021/jm0581718 | Dihydrofolate reductase; T. gondii vs rat | 1 |
| 15974594 | 10.1021/jm0581718 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine