Compound Detail
CHEMBL5027966
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CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1
Basic Information
| ChEMBL ID | CHEMBL5027966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEGJSKLSOCKWSF-AREMUKBSSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
4.07
ALogP
6
HBA
2
HBD
93.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.48 | 5.48 | 3340.0 | 1 |
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | IC50 | 5.43 | 5.43 | 3720.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 888.0 | mL.min-1.g-1 | Mus musculus |
| F | 4.77 | % | Mus musculus |
| T1/2 | 0.0395 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3340.0 | nM | 5.48 | Inhibition of Wnt/beta-catenin signaling pathway in human HCT-116 cells assessed... | 38912577 |
| beta-catenin-B-cell lymphoma 9 protein complex | IC50 | = | 3720.0 | nM | 5.43 | Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expr... | 38912577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38912577 | 10.1021/acs.jmedchem.3c02079 | Unchecked | 3 |
| 38912577 | 10.1021/acs.jmedchem.3c02079 | ADMET | 3 |
| 38912577 | 10.1021/acs.jmedchem.3c02079 | CT26 | 3 |
| 38912577 | 10.1021/acs.jmedchem.3c02079 | beta-catenin-B-cell lymphoma 9 protein complex | 1 |
Data from ChEMBL 36 via Core Engine