Compound Detail
CHEMBL3410163
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CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cccc(C(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3410163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMTPPNKOJYQIIG-VIICAESSSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
604.5
MW (Da)
5.19
ALogP
4
HBA
2
HBD
104.9
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurogenic locus notch homolog protein 1 CHEMBL2146346 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Neurogenic locus notch homolog protein 3 CHEMBL3407319 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| TALL-1 CHEMBL2366254 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurogenic locus notch homolog protein 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cel... | 25857941 |
| Neurogenic locus notch homolog protein 3 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Notch3 intracellular domain fragment transfected in human HeLa cel... | 25857941 |
| TALL-1 | IC50 | = | 13.0 | nM | 7.89 | Anticancer activity against human TALL-1 cells assessed as cell number by coulte... | 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