Compound Detail
CHEMBL5402319
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COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(CC5CCNCC5)c(C(F)(F)F)c4)c(F)c3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL5402319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFAKDEOPEYRGJC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
598.6
MW (Da)
7.39
ALogP
6
HBA
3
HBD
93.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.41
IC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cdk-related protein kinase 6 CHEMBL3301558 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Plasmodium berghei CHEMBL612653 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cdk-related protein kinase 6 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based l... | 36736152 |
| Plasmodium falciparum | EC50 | = | 39.0 | nM | 7.41 | Antimalarial activity against blood stage Plasmodium falciparum 3D7 assessed as ... | 36736152 |
| Plasmodium berghei | EC50 | = | 220.0 | nM | 6.66 | Antimalarial activity against liver stage Plasmodium berghei ANKA sporozoites in... | 36736152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36736152 | 10.1016/j.ejmech.2022.115043 | Unchecked | 10 |
| 36736152 | 10.1016/j.ejmech.2022.115043 | ADMET | 3 |
| 36736152 | 10.1016/j.ejmech.2022.115043 | HepG2 | 2 |
| 36736152 | 10.1016/j.ejmech.2022.115043 | Cdk-related protein kinase 6 | 1 |
| 36736152 | 10.1016/j.ejmech.2022.115043 | Plasmodium falciparum | 1 |
| 36736152 | 10.1016/j.ejmech.2022.115043 | Plasmodium berghei | 1 |
| 36736152 | 10.1016/j.ejmech.2022.115043 | No relevant target | 1 |
| 36736152 | 10.1016/j.ejmech.2022.115043 | Glycogen synthase kinase 3 | 1 |
| 36736152 | 10.1016/j.ejmech.2022.115043 | Calcium-dependent protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine