Compound Detail
CHEMBL3983168
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COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2c1ccc(Cl)cn1
Basic Information
| ChEMBL ID | CHEMBL3983168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDQVYMCRALZOEK-PXIJXODZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
607.9
MW (Da)
4.38
ALogP
6
HBA
3
HBD
135.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurogenic locus notch homolog protein 1 CHEMBL2146346 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Neurogenic locus notch homolog protein 3 CHEMBL3407319 | IC50 | 7.87 | 7.87 | 13.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurogenic locus notch homolog protein 1 | IC50 | = | 4.8 | nM | 8.32 | Biological Assay: The pharmacological properties of the compounds of this invent... | - |
| Neurogenic locus notch homolog protein 3 | IC50 | = | 13.4 | nM | 7.87 | Biological Assay: The pharmacological properties of the compounds of this invent... | - |
Data from ChEMBL 36 via Core Engine