Compound Detail
CHEMBL5204322
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C[C@@H]1CN(c2ccc(Nc3cc4c(cn3)C(=O)N(c3c(Cl)cccc3Cl)C3=NCCN34)cc2)C[C@H](C)N1C
Basic Information
| ChEMBL ID | CHEMBL5204322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDBSKSSKTCUEHZ-HDICACEKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
5.50
ALogP
7
HBA
1
HBD
67.3
PSA (Ų)
0.46
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1299 CHEMBL612255 | IC50 | 9.98 | 9.98 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1299 | IC50 | = | 0.1054 | nM | 9.98 | Inhibition of cell proliferation in human NCI-H1299 cells incubated for 3 days b... | 35051747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35051747 | 10.1016/j.ejmech.2022.114109 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine