Compound Detail
CHEMBL445190
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CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[C@@H](C(C)(F)F)CN(CCc8c6[nH]c6ccc(C#N)cc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
Basic Information
| ChEMBL ID | CHEMBL445190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWKRSKBFRJRZRE-WSSIDCGNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
856.0
MW (Da)
4.99
ALogP
12
HBA
2
HBD
157.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 290.0 | nM | 6.54 | 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