Compound Detail
CHEMBL137448
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Basic Information
| ChEMBL ID | CHEMBL137448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTYSFHHOATVLLG-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
244.3
MW (Da)
1.63
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.07
IC50 1 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | Ki | 8.07 | 6.7625 | 8.6 | 4 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 8.6 | nM | 8.07 | Inhibition of recombinant Dihydrofolate reductase from humans. | 10543874 |
| Dihydrofolate reductase | Ki | = | 156.0 | nM | 6.81 | Inhibition of recombinant Dihydrofolate reductase from Leishmania major. | 10543874 |
| Dihydrofolate reductase | Ki | = | 430.0 | nM | 6.37 | Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi. | 10543874 |
| Dihydrofolate reductase | Ki | = | 1600.0 | nM | 5.8 | Inhibition of recombinant Dihydrofolate reductase from humans. | 10543874 |
| Trypanosoma brucei | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of Trypanosoma brucei rhodesiense growth | 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 | 1 |
| 10543874 | 10.1021/jm981130+ | MRC5 | 1 |
| 10543874 | 10.1021/jm981130+ | Trypanosoma brucei | 1 |
| 10543874 | 10.1021/jm981130+ | ADMET | 1 |
Data from ChEMBL 36 via Core Engine