Compound Detail
CHEMBL1923246
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C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL1923246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHQKJWNLDVIVTH-QVIVLVACSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.2
MW (Da)
5.67
ALogP
3
HBA
1
HBD
65.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| U-266 CHEMBL2366315 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1300.0 | nM | 5.89 | Antitumor activity against human MM1 cells after 24 to 72 hrs by MTT assay | 22036213 |
| U-266 | IC50 | = | 1500.0 | nM | 5.82 | Antitumor activity against human U266 cells after 24 to 72 hrs by MTT assay | 22036213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22036213 | 10.1016/j.bmc.2011.09.057 | NON-PROTEIN TARGET | 2 |
| 22036213 | 10.1016/j.bmc.2011.09.057 | U-266 | 1 |
Data from ChEMBL 36 via Core Engine