Compound Detail
CHEMBL2382331
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Basic Information
| ChEMBL ID | CHEMBL2382331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBPMPWKCKBBSCO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
280.3
MW (Da)
2.27
ALogP
6
HBA
2
HBD
94.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.62 | 8.095 | 2.4 | 2 |
| Dihydrofolate reductase CHEMBL1926 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.4 | nM | 8.62 | Inhibition of Pneumocystis jirovecii recombinant DHFR | 23627352 |
| Dihydrofolate reductase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of Pneumocystis carinii DHFR | 23627352 |
| Unchecked | IC50 | = | 27.0 | nM | 7.57 | Inhibition of Mycobacterium avium DHFR | 23627352 |
| Dihydrofolate reductase | IC50 | = | 28.0 | nM | 7.55 | Inhibition of rat liver DHFR | 23627352 |
| Dihydrofolate reductase | IC50 | = | 32.0 | nM | 7.5 | Inhibition of human recombinant DHFR | 23627352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23627352 | 10.1021/jm400086g | Unchecked | 5 |
| 23627352 | 10.1021/jm400086g | Dihydrofolate reductase | 3 |
Data from ChEMBL 36 via Core Engine