Compound Detail
CHEMBL449226
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CCC(=O)c1ccc2[nH]c3c(c2c1)CCN1C[C@H](C[C@@H](C(C)(F)F)C1)C[C@]3(C(=O)OC)c1cc2c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@@H]43
Basic Information
| ChEMBL ID | CHEMBL449226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGQUBXCMSODYME-IBIDSVRYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
887.0
MW (Da)
5.71
ALogP
12
HBA
2
HBD
150.9
PSA (Ų)
0.12
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 17400.0 | nM | 4.76 | Cytotoxicity against human A549 cells by SRB assay | 18653334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18653334 | 10.1016/j.bmcl.2008.07.025 | A549 | 1 |
Data from ChEMBL 36 via Core Engine