Compound Detail
CHEMBL3410165
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CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cccc(S(C)(=O)=O)c2)N=C(c2ccccc2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL3410165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXCKIUGDVKDKET-RWCIVJTCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
614.6
MW (Da)
3.57
ALogP
6
HBA
2
HBD
139.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurogenic locus notch homolog protein 1 CHEMBL2146346 | IC50 | 5.69 | 5.69 | 2060.0 | 1 |
| Neurogenic locus notch homolog protein 3 CHEMBL3407319 | IC50 | 5.65 | 5.65 | 2241.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurogenic locus notch homolog protein 1 | IC50 | = | 2060.0 | nM | 5.69 | Inhibition of Notch1 intracellular domain fragment transfected in human HeLa cel... | 25857941 |
| Neurogenic locus notch homolog protein 3 | IC50 | = | 2241.0 | nM | 5.65 | Inhibition of Notch3 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