Compound Detail
CHEMBL4159522
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COc1cc(NC(C)CCCNC(=O)NNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL4159522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTFICIIFVBDAHV-ZHACJKMWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
3.89
ALogP
8
HBA
4
HBD
132.1
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 4500.0 | nM | 5.35 | Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... | 29407988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407988 | 10.1016/j.ejmech.2018.01.062 | Plasmodium falciparum | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | L6 | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine