Compound Detail
CHEMBL368735
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COc1cc(Cc2ccc(N)cc2N)cc(OC)c1OCCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL368735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKRDKXALZGYBKT-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
1
Known Names
Molecular Properties
562.7
MW (Da)
4.76
ALogP
9
HBA
4
HBD
151.9
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2329 | IC50 | 9.13 | 7.69 | 0.7 | 3 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 0.74 | nM | 9.13 | Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escher... | 14695838 |
| Dihydrofolate reductase | IC50 | = | 40.0 | nM | 7.4 | Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycoba... | 14695838 |
| Dihydrofolate reductase | IC50 | = | 290.0 | nM | 6.54 | Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candid... | 14695838 |
| Dihydrofolate reductase | IC50 | = | 24000.0 | nM | 4.62 | 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 |
Data from ChEMBL 36 via Core Engine