Compound Detail
CHEMBL450175
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COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)NCC3
Basic Information
| ChEMBL ID | CHEMBL450175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIQLCSCFEQRHME-WDYNHAJCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
6.82
ALogP
8
HBA
1
HBD
70.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.97 | 6.555 | 106.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 106.0 | nM | 6.97 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 i... | 9917283 |
| Plasmodium falciparum | IC50 | = | 728.0 | nM | 6.14 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 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