Compound Detail
CHEMBL4453417
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Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccc(F)cc5)cc4)C3=O)n(C)c2c1
Basic Information
| ChEMBL ID | CHEMBL4453417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWIGYIFWXSKCSD-HKBQPEDESA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
611.7
MW (Da)
6.61
ALogP
6
HBA
0
HBD
88.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 10.3 | 8.88 | 0.1 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | IC50 | = | 0.05 | nM | 10.3 | Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition ... | 31029550 |
| Bile acid receptor | IC50 | = | 0.05 | nM | 10.3 | Antagonist activity against recombinant human FXR transfected in human HuH-7 cel... | 33738070 |
| Bile acid receptor | IC50 | = | 35.0 | nM | 7.46 | Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibitio... | 31029550 |
| Bile acid receptor | IC50 | = | 35.0 | nM | 7.46 | Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed ... | 33738070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31029550 | 10.1016/j.bmc.2019.04.029 | Bile acid receptor | 2 |
| 33738070 | 10.1021/acsmedchemlett.0c00640 | Bile acid receptor | 2 |
| 31029550 | 10.1016/j.bmc.2019.04.029 | Huh-7 | 1 |
| 33738070 | 10.1021/acsmedchemlett.0c00640 | Huh-7 | 1 |
| 33738070 | 10.1021/acsmedchemlett.0c00640 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine