Compound Detail
CHEMBL452663
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COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN=C5C2)CCN1C
Basic Information
| ChEMBL ID | CHEMBL452663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRRIBHWRCGOGAF-MHZLTWQESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
7.07
ALogP
7
HBA
0
HBD
61.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.33 | 6.295 | 464.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 464.0 | nM | 6.33 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 9917283 |
| Plasmodium falciparum | IC50 | = | 554.0 | nM | 6.26 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 i... | 9917283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8450319 | 10.1021/np50091a005 | Unchecked | 22 |
| 8450319 | 10.1021/np50091a005 | ADMET | 4 |
| 8450319 | 10.1021/np50091a005 | Plasmodium falciparum | 2 |
| 9917283 | 10.1021/np980144f | Plasmodium falciparum | 2 |
| 9917283 | 10.1021/np980144f | Unchecked | 2 |
| 8450319 | 10.1021/np50091a005 | HT-1080 | 1 |
| 8450319 | 10.1021/np50091a005 | SK-MEL-2 | 1 |
| 8450319 | 10.1021/np50091a005 | KB | 1 |
| 8450319 | 10.1021/np50091a005 | P388 | 1 |
| 8450319 | 10.1021/np50091a005 | A-431 | 1 |
| 8450319 | 10.1021/np50091a005 | LNCaP | 1 |
| 8450319 | 10.1021/np50091a005 | ZR-75-1 | 1 |
| 9917283 | 10.1021/np980144f | KB | 1 |
Data from ChEMBL 36 via Core Engine