Compound Detail
CHEMBL135935
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Basic Information
| ChEMBL ID | CHEMBL135935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXQRPGCLAGOHNS-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
342.5
MW (Da)
4.14
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | Ki | 7.72 | 6.8975 | 19.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 19.0 | nM | 7.72 | Inhibition of recombinant Dihydrofolate reductase from humans. | 10543874 |
| Dihydrofolate reductase | Ki | = | 48.0 | nM | 7.32 | Inhibition of recombinant Dihydrofolate reductase from Leishmania major. | 10543874 |
| Dihydrofolate reductase | Ki | = | 400.0 | nM | 6.4 | Inhibition of recombinant Dihydrofolate reductase from humans. | 10543874 |
| Dihydrofolate reductase | Ki | = | 710.0 | nM | 6.15 | Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi. | 10543874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10543874 | 10.1021/jm981130+ | Dihydrofolate reductase | 4 |
| 10543874 | 10.1021/jm981130+ | Trypanosoma cruzi | 4 |
| 10543874 | 10.1021/jm981130+ | Leishmania infantum | 2 |
| 10543874 | 10.1021/jm981130+ | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine