Compound Detail
CHEMBL424135
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Basic Information
| ChEMBL ID | CHEMBL424135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSSYHMDWUMVMEA-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
1.82
ALogP
8
HBA
3
HBD
121.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | IC50 | 6.35 | 5.78 | 450.0 | 2 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 6.3 | 5.8 | 500.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 450.0 | nM | 6.35 | Inhibition of dihydrofolate reductase from Toxoplasma gondii. | 14584957 |
| Dihydrofolate reductase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of rat liver DHFR assessed as reduction in consumption of NADPH using... | 31176699 |
| Dihydrofolate reductase | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of dihydrofolate reductase from rat liver. | 14584957 |
| Dihydrofolate reductase | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of dihydrofolate reductase from pneumocystis carinii. | 14584957 |
| Unchecked | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of Pneumocystis carinii DHFR expressed in Escherichia coli Rosetta-ga... | 31176699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14584957 | 10.1021/jm030312n | Dihydrofolate reductase | 3 |
| 14584957 | 10.1021/jm030312n | Unchecked | 2 |
| 14584957 | 10.1021/jm030312n | Pneumocystis carinii | 1 |
| 14584957 | 10.1021/jm030312n | Toxoplasma gondii | 1 |
| 31176699 | 10.1016/j.bmcl.2019.06.004 | Unchecked | 1 |
| 31176699 | 10.1016/j.bmcl.2019.06.004 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine