Compound Detail
CHEMBL5202892
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CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CC2(CNC2)C1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5202892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEIUNAXVQVWIME-UFTMZEDQSA-N |
| Parent Compound | CHEMBL5222706 |
| Active Moiety | CHEMBL5222706 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
582.8
MW (Da)
4.07
ALogP
6
HBA
2
HBD
93.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.36
Ki 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | Ki | 4.43 | 4.43 | 37000.0 | 1 |
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| beta-catenin-B-cell lymphoma 9 protein complex | Ki | = | 37000.0 | nM | 4.43 | Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expr... | 35586435 |
| beta-catenin-B-cell lymphoma 9 protein complex | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expr... | 35586435 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35586435 | 10.1021/acsmedchemlett.2c00068 | beta-catenin-B-cell lymphoma 9 protein complex | 2 |
Data from ChEMBL 36 via Core Engine