Compound Detail
CHEMBL2324848
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COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](CCCn3cc(C(C)(C)O)nn3)CNC2=O)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL2324848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBYYROCEKMIRMI-SYTGCMGCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
808.4
MW (Da)
5.01
ALogP
12
HBA
3
HBD
183.5
PSA (Ų)
0.16
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.51 | 7.515 | 0.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.3124 | nM | 9.51 | Cytotoxicity against human KB-3-1 cells by resazurin reduction assay | 23387527 |
| NON-PROTEIN TARGET | IC50 | = | 3021.0 | nM | 5.52 | Cytotoxicity against human KBV1 cells by resazurin reduction assay | 23387527 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23387527 | 10.1021/jm301346z | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine