Compound Detail
CHEMBL3410166
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COc1ccc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3410166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCIWNCZITHCVOD-RWCIVJTCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
4.18
ALogP
5
HBA
2
HBD
114.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TALL-1 CHEMBL2366254 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Neurogenic locus notch homolog protein 3 CHEMBL3407319 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Neurogenic locus notch homolog protein 1 CHEMBL2146346 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TALL-1 | IC50 | = | 4.0 | nM | 8.4 | Anticancer activity against human TALL-1 cells assessed as cell number by coulte... | 25857941 |
| Neurogenic locus notch homolog protein 3 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cel... | 25857941 |
| Neurogenic locus notch homolog protein 1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cel... | 25857941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25857941 | 10.1016/j.bmcl.2015.03.038 | Neurogenic locus notch homolog protein 1 | 1 |
| 25857941 | 10.1016/j.bmcl.2015.03.038 | Neurogenic locus notch homolog protein 3 | 1 |
| 25857941 | 10.1016/j.bmcl.2015.03.038 | TALL-1 | 1 |
| 25857941 | 10.1016/j.bmcl.2015.03.038 | Liver microsome | 1 |
| 25857941 | 10.1016/j.bmcl.2015.03.038 | Liver | 1 |
Data from ChEMBL 36 via Core Engine