Compound Detail
CHEMBL263256
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COc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(NC(=O)C(CCCCN)NC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CBr)C(C)C)c2ccccc32)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL263256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPMADPJQWWPGSN-ZUQRMPMESA-N |
| Parent Compound | CHEMBL1182733 |
| Active Moiety | CHEMBL1182733 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
988.4
MW (Da)
4.89
ALogP
11
HBA
5
HBD
208.9
PSA (Ų)
0.03
QED
2
Ro5 Violations
30
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H69 CHEMBL614805 | IC50 | 7.87 | 7.87 | 13.4 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.68 | 7.68 | 20.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H69 | IC50 | = | 13.4 | nM | 7.87 | Inhibitory concentration againstHuman cell lung carcinoma cell line NCI-H69; n=3 | 15743178 |
| NON-PROTEIN TARGET | IC50 | = | 20.7 | nM | 7.68 | Inhibitory concentration againstHuman cell lung carcinoma cell line NCI-H69/LX4;... | 15743178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743178 | 10.1021/jm040137q | NCI-H69 | 1 |
| 15743178 | 10.1021/jm040137q | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine