Compound Detail
CHEMBL4460584
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Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4460584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIAGMVUVTLWBKV-QLBXQKMFSA-N |
| Parent Compound | CHEMBL4597394 |
| Active Moiety | CHEMBL4597394 |
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
6.03
ALogP
5
HBA
3
HBD
71.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.15
Ki 5 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | Ki | 5.18 | 4.7467 | 6645.0 | 3 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.15 | 5.15 | 7050.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.13 | 5.13 | 7397.0 | 1 |
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | IC50 | 5.1 | 4.9767 | 8017.0 | 3 |
| HCT-116 CHEMBL394 | IC50 | 5.08 | 5.08 | 8231.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.01 | 5.01 | 9856.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.73 | 4.73 | 18750.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.7 | 4.7 | 19900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine