Compound Detail
CHEMBL358351
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Basic Information
| ChEMBL ID | CHEMBL358351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBAHCADCDYNXKD-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
369.6
MW (Da)
3.76
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.27 | 7.27 | 53.4 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 6.46 | 6.235 | 350.0 | 2 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 53.4 | nM | 7.27 | Inhibition of Pneumocystis jirovecii DHFR | 23627352 |
| Dihydrofolate reductase | IC50 | = | 350.0 | nM | 6.46 | Inhibition of dihydrofolate reductase from pneumocystis carinii. | 14584957 |
| Dihydrofolate reductase | IC50 | = | 980.0 | nM | 6.01 | Inhibition of dihydrofolate reductase from Toxoplasma gondii. | 14584957 |
| Dihydrofolate reductase | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of dihydrofolate reductase from rat liver. | 14584957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23627352 | 10.1021/jm400086g | Unchecked | 4 |
| 14584957 | 10.1021/jm030312n | Dihydrofolate reductase | 3 |
| 14584957 | 10.1021/jm030312n | Unchecked | 2 |
| 14584957 | 10.1021/jm030312n | K562 | 1 |
| 14584957 | 10.1021/jm030312n | MOLT-4 | 1 |
| 14584957 | 10.1021/jm030312n | EKVX | 1 |
| 14584957 | 10.1021/jm030312n | COLO 205 | 1 |
| 14584957 | 10.1021/jm030312n | HCC 2998 | 1 |
| 14584957 | 10.1021/jm030312n | HCT-116 | 1 |
| 14584957 | 10.1021/jm030312n | SF-295 | 1 |
| 14584957 | 10.1021/jm030312n | LOX IMVI | 1 |
| 14584957 | 10.1021/jm030312n | SK-MEL-5 | 1 |
| 14584957 | 10.1021/jm030312n | MDA-MB-435 | 1 |
| 14584957 | 10.1021/jm030312n | MDA-N | 1 |
Data from ChEMBL 36 via Core Engine