Compound Detail
CHEMBL4740432
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Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(C2=CCCCC2)c1
Basic Information
| ChEMBL ID | CHEMBL4740432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIIFBRCJVCUSOO-QLBXQKMFSA-N |
| Parent Compound | CHEMBL4802368 |
| Active Moiety | CHEMBL4802368 |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
6.18
ALogP
5
HBA
3
HBD
71.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.47
Ki 1 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | Ki | 5.15 | 5.15 | 7100.0 | 1 |
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... | 29566337 |
| SW480 | IC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity in human SW480 cells assessed as reduction in cell viability incuba... | 29566337 |
| HCT-116 | IC50 | = | 6900.0 | nM | 5.16 | Cytotoxicity in human HCT-116 cells assessed as reduction in cell viability incu... | 29566337 |
| beta-catenin-B-cell lymphoma 9 protein complex | Ki | = | 7100.0 | nM | 5.15 | Inhibition of protein interaction between C-terminal 6x-histidine tagged full-le... | 29566337 |
| beta-catenin-B-cell lymphoma 9 protein complex | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in ... | 29566337 |
| A549 | IC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat... | 29566337 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29566337 | 10.1021/acs.jmedchem.8b00068 | beta-catenin-B-cell lymphoma 9 protein complex | 4 |
| 29566337 | 10.1021/acs.jmedchem.8b00068 | SW480 | 2 |
| 29566337 | 10.1021/acs.jmedchem.8b00068 | HCT-116 | 1 |
| 29566337 | 10.1021/acs.jmedchem.8b00068 | MDA-MB-231 | 1 |
| 29566337 | 10.1021/acs.jmedchem.8b00068 | A549 | 1 |
Data from ChEMBL 36 via Core Engine