Compound Detail
CHEMBL1956163
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O=C1[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)N1[C@H]1CC[C@H](C(=O)Nc2cccc3cccnc23)CC1
Basic Information
| ChEMBL ID | CHEMBL1956163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSNYIKOIPYUMPR-AQKQGEKGSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
3.76
ALogP
4
HBA
1
HBD
79.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Molecular identity unknown CHEMBL612546 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 24.55 | mL.min-1.g-1 | Homo sapiens |
| CL | 150.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Molecular identity unknown | IC50 | = | 4.0 | nM | 8.4 | Inhibition of beta-casein-dependent canonical Wnt3 pathway in human HEK293T cell... | 22191557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 22191557 | 10.1021/jm2010223 | Molecular identity unknown | 2 |
| 22191557 | 10.1021/jm2010223 | H9 | 2 |
| 22191557 | 10.1021/jm2010223 | No relevant target | 1 |
| 22191557 | 10.1021/jm2010223 | Unchecked | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine