Compound Detail
CHEMBL5397928
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COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(C=C5CCNCC5)cc4)c(F)c3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL5397928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSGWCABLFXBDMY-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
6.59
ALogP
6
HBA
3
HBD
93.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.85
IC50 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cdk-related protein kinase 6 CHEMBL3301558 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cdk-related protein kinase 6 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based l... | 36736152 |
| Plasmodium falciparum | EC50 | = | 140.0 | nM | 6.85 | Antimalarial activity against blood stage Plasmodium falciparum 3D7 assessed as ... | 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