Compound Detail
CHEMBL4074243
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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)c(F)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4074243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSSFZCLVXBYISR-HWTGJJCHSA-N |
| Parent Compound | CHEMBL4115972 |
| Active Moiety | CHEMBL4115972 |
10
Targets
44
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
573.6
MW (Da)
6.17
ALogP
5
HBA
3
HBD
71.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 19 meas. best 5.64
Kd 14 meas. best 6.19
Ki 11 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catenin beta-1 CHEMBL5866 | Ki | 6.48 | 5.9525 | 333.8 | 4 |
| Catenin beta-1 CHEMBL5866 | Kd | 6.19 | 5.9708 | 650.6 | 13 |
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | Ki | 5.82 | 5.1567 | 1500.0 | 6 |
| B-cell CLL/lymphoma 9 protein CHEMBL3712821 | Kd | 5.8 | 5.8 | 1590.1 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.64 | 5.6367 | 2300.0 | 3 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.55 | 5.55 | 2813.0 | 1 |
| beta-catenin-B-cell lymphoma 9 protein complex CHEMBL3885525 | IC50 | 5.54 | 5.448 | 2900.0 | 5 |
| HT-29 CHEMBL384 | IC50 | 5.53 | 5.53 | 2970.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.51 | 5.51 | 3072.0 | 3 |
| SW480 CHEMBL612544 | IC50 | 5.46 | 5.46 | 3496.0 | 3 |
| A549 CHEMBL392 | IC50 | 5.06 | 5.06 | 8791.0 | 2 |
| MCF-10A CHEMBL614321 | IC50 | 5.04 | 5.04 | 9073.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27935314 | 10.1021/acs.jmedchem.6b00923 | ADMET | 16 |
| 27935314 | 10.1021/acs.jmedchem.6b00923 | No relevant target | 9 |
| 29566337 | 10.1021/acs.jmedchem.8b00068 | beta-catenin-B-cell lymphoma 9 protein complex | 9 |
| 29566337 | 10.1021/acs.jmedchem.8b00068 | SW480 | 2 |
| 27935314 | 10.1021/acs.jmedchem.6b00923 | MDA-MB-231 | 1 |
| 29566337 | 10.1021/acs.jmedchem.8b00068 | Unchecked | 1 |
| 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 |
| 33445154 | 10.1016/j.ejmech.2020.113149 | SW480 | 1 |
| 33445154 | 10.1016/j.ejmech.2020.113149 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine