Compound Detail
CHEMBL1807749
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O=C1[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](/C=C/c2ccccc2)N1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1807749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWFGRRUJWFBICN-RKEDLRMNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
4.62
ALogP
4
HBA
0
HBD
51.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 4.93 | 4.93 | 11725.0 | 1 |
| KB CHEMBL398 | IC50 | 4.04 | 4.04 | 91250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 11725.0 | nM | 4.93 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 | 21705220 |
| KB | IC50 | = | 91250.0 | nM | 4.04 | Cytotoxicity against human KB cells assessed as growth inhibition | 21705220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21705220 | 10.1016/j.bmcl.2011.05.119 | Plasmodium falciparum | 3 |
| 21705220 | 10.1016/j.bmcl.2011.05.119 | KB | 3 |
Data from ChEMBL 36 via Core Engine