Compound Detail
CHEMBL507761
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C/C=C1/CN2[C@@H](C3=C[C@@H]4[C@@H]5N(C3=O)c3ccccc3[C@@]53CCN5C/C(=C/CO)[C@@H]4C[C@H]53)C[C@@]34c5ccccc5N5C(=O)CC=C([C@H]1C[C@H]23)[C@H]54
Basic Information
| ChEMBL ID | CHEMBL507761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGKQKBZVYLWPHU-YJIPJUBSSA-N |
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
650.8
MW (Da)
4.63
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.85 | 6.455 | 140.0 | 8 |
| HCT-116 CHEMBL394 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
| KB CHEMBL398 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170658 | 10.1021/np000285t | Plasmodium falciparum | 8 |
| 12398531 | 10.1021/np020070e | Plasmodium falciparum | 6 |
| 11170658 | 10.1021/np000285t | Unchecked | 4 |
| 12398531 | 10.1021/np020070e | Unchecked | 3 |
| 11170658 | 10.1021/np000285t | KB | 1 |
| 11170658 | 10.1021/np000285t | ADMET | 1 |
| 12398531 | 10.1021/np020070e | HCT-116 | 1 |
| 19299148 | 10.1016/j.bmc.2009.02.050 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine