Compound Detail
CHEMBL30628
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Cc1cccc2nc3cccc(C(=O)NCCCCN4CCN(CCCCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12
Basic Information
| ChEMBL ID | CHEMBL30628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLJDSTMKMJSVJU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
668.9
MW (Da)
5.83
ALogP
8
HBA
2
HBD
116.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lewis lung carcinoma cell line CHEMBL614088 | IC50 | 9.47 | 9.47 | 0.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| P388 CHEMBL389 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lewis lung carcinoma cell line | IC50 | = | 0.34 | nM | 9.47 | Inhibitory concentration required to reduce cell number to 50% of control cultur... | 11311063 |
| NON-PROTEIN TARGET | IC50 | = | 1.1 | nM | 8.96 | Inhibitory concentration required to reduce cell number to 50% of control cultur... | 11311063 |
| P388 | IC50 | = | 96.0 | nM | 7.02 | Inhibitory concentration required to reduce cell number to 50% of control cultur... | 11311063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11311063 | 10.1021/jm0003283 | Unchecked | 2 |
| 11311063 | 10.1021/jm0003283 | P388 | 1 |
| 11311063 | 10.1021/jm0003283 | Lewis lung carcinoma cell line | 1 |
| 11311063 | 10.1021/jm0003283 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine