Compound Detail
CHEMBL5398967
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CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCC[C@H](c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C(F)(F)F)cc5)c4)C3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL5398967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQIAMXDPJRMMQZ-PMERELPUSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
728.9
MW (Da)
7.73
ALogP
6
HBA
1
HBD
109.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | IC50 | 6.19 | 6.175 | 650.0 | 2 |
| Catenin beta-1 CHEMBL5866 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.8 | mL.min-1.g-1 | Mus musculus |
| CL | 63.6 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.6277 | hr | Mus musculus |
| T1/2 | 0.3632 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| beta-catenin-B-cell lymphoma 9 protein complex | IC50 | = | 650.0 | nM | 6.19 | Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to ... | 36630177 |
| beta-catenin-B-cell lymphoma 9 protein complex | IC50 | = | 690.0 | nM | 6.16 | Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent hum... | 36630177 |
| Catenin beta-1 | IC50 | = | 1370.0 | nM | 5.86 | Inhibition of beta-catenin transcriptional activity in human HCT-116 cells harbo... | 36630177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36630177 | 10.1021/acs.jmedchem.2c01568 | ADMET | 4 |
| 36630177 | 10.1021/acs.jmedchem.2c01568 | beta-catenin-B-cell lymphoma 9 protein complex | 2 |
| 36630177 | 10.1021/acs.jmedchem.2c01568 | Catenin beta-1 | 1 |
Data from ChEMBL 36 via Core Engine