Compound Detail
CHEMBL5175072
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CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CCCCC3)C2)c1)C(=O)N1CCNCC1.Cl
Basic Information
| ChEMBL ID | CHEMBL5175072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLMJSBPCKTXVKD-XXIQNXCHSA-N |
| Parent Compound | CHEMBL5221551 |
| Active Moiety | CHEMBL5221551 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
612.8
MW (Da)
5.24
ALogP
6
HBA
2
HBD
93.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.75
Ki 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | IC50 | 4.75 | 4.75 | 18000.0 | 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 | = | 15000.0 | nM | 4.82 | Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expr... | 35586435 |
| beta-catenin-B-cell lymphoma 9 protein complex | IC50 | = | 18000.0 | nM | 4.75 | 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