Compound Detail
CHEMBL3819020
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Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(F)(F)F)CC3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3819020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBAYHYITHIIIFH-ATKMAISXSA-N |
| Parent Compound | CHEMBL3819724 |
| Active Moiety | CHEMBL3819724 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
631.7
MW (Da)
4.41
ALogP
6
HBA
2
HBD
77.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.41
Ki 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
| SW480 CHEMBL612544 | 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 | = | 16000.0 | nM | 4.8 | Competitive inhibition of wild type beta-catenin (unknown origin) expressed in E... | 27190602 |
| NON-PROTEIN TARGET | IC50 | = | 39000.0 | nM | 4.41 | Cytotoxicity against Wnt-activated human HCT116 cells assessed as reduction in c... | 27190602 |
| SW480 | IC50 | = | 44000.0 | nM | 4.36 | Cytotoxicity against Wnt-activated human SW480 cells assessed as reduction in ce... | 27190602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27190602 | 10.1021/acsmedchemlett.5b00284 | A549 | 3 |
| 27190602 | 10.1021/acsmedchemlett.5b00284 | ADMET | 2 |
| 27190602 | 10.1021/acsmedchemlett.5b00284 | beta-catenin-B-cell lymphoma 9 protein complex | 1 |
| 27190602 | 10.1021/acsmedchemlett.5b00284 | Catenin beta-1 | 1 |
| 27190602 | 10.1021/acsmedchemlett.5b00284 | SW480 | 1 |
| 27190602 | 10.1021/acsmedchemlett.5b00284 | NON-PROTEIN TARGET | 1 |
| 27190602 | 10.1021/acsmedchemlett.5b00284 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine