Compound Detail
CHEMBL315647
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COc1c(N2C[C@@H]3[C@@H](CN)[C@@H]3C2)c(F)cc2c1N(c1ccc(F)cc1F)CC(C(=O)O)C2=O
Basic Information
| ChEMBL ID | CHEMBL315647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOMMVDNHKGTNMI-QZQMUKNXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
461.4
MW (Da)
2.79
ALogP
6
HBA
2
HBD
96.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MRC5 CHEMBL614181 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MRC5 | IC50 | = | 37000.0 | nM | 4.43 | In vitro inhibitory activity on MRC5 fibroblast tissue cultures inoculated with ... | 15125930 |
| Plasmodium falciparum | IC50 | = | 40000.0 | nM | 4.4 | In vitro inhibitory activity against chloroquine-resistant Plasmodium falciparum... | 15125930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125930 | 10.1016/j.bmcl.2004.03.070 | MRC5 | 1 |
| 15125930 | 10.1016/j.bmcl.2004.03.070 | Plasmodium yoelii yoelii | 1 |
| 15125930 | 10.1016/j.bmcl.2004.03.070 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine