Compound Detail
CHEMBL30938
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Basic Information
| ChEMBL ID | CHEMBL30938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGPAZLDJBCRUKN-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
1
Known Names
Molecular Properties
355.4
MW (Da)
2.57
ALogP
7
HBA
2
HBD
99.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.62
Ki 1 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2329 | IC50 | 9.62 | 8.6 | 0.2 | 2 |
| Dihydrofolate reductase CHEMBL1809 | Ki | 9.31 | 9.31 | 0.5 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 0.24 | nM | 9.62 | Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycoba... | 14695838 |
| Dihydrofolate reductase | Ki | = | 0.4898 | nM | 9.31 | Inhibition constant against binding of Escherichia coli dihydrofolate reductase | 3290487 |
| Dihydrofolate reductase | IC50 | = | 26.0 | nM | 7.58 | Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candid... | 14695838 |
| Dihydrofolate reductase | IC50 | = | 84.0 | nM | 7.08 | Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat | 14695838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14695838 | 10.1021/jm030931w | Candida albicans | 6 |
| 14695838 | 10.1021/jm030931w | Dihydrofolate reductase | 4 |
| 14695838 | 10.1021/jm030931w | Nakaseomyces glabratus | 3 |
| 3290487 | 10.1021/jm00402a025 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine