Compound Detail
CHEMBL3115740
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COc1ccc(/C=C2\CCCC3=C(c4ccc(OC)c(OC)c4)Nc4cc(C)c(C)cc4N=C32)cc1OC
Basic Information
| ChEMBL ID | CHEMBL3115740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIXIJHRDPFWKAZ-CJLVFECKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
7.51
ALogP
6
HBA
1
HBD
61.3
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1075051 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of bovine liver DHFR measured for every 1 min of 10 mins | 24469112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24469112 | 10.1016/j.ejmech.2014.01.004 | Dihydrofolate reductase | 2 |
Data from ChEMBL 36 via Core Engine