Compound Detail
CHEMBL4749439
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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(C3CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4749439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDOXPBRLGNIIBT-XIFFEERXSA-N |
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
637.8
MW (Da)
7.41
ALogP
6
HBA
0
HBD
88.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile acid receptor CHEMBL2047 | IC50 | 10.22 | 8.48 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3955.5 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1274.15 | nM | Rattus norvegicus |
| F | 32.35 | % | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile acid receptor | IC50 | = | 0.06 | nM | 10.22 | Antagonist activity against recombinant human FXR transfected in human HuH-7 cel... | 33738070 |
| Bile acid receptor | IC50 | = | 183.1 | nM | 6.74 | Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed ... | 33738070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33738070 | 10.1021/acsmedchemlett.0c00640 | ADMET | 8 |
| 33738070 | 10.1021/acsmedchemlett.0c00640 | Bile acid receptor | 2 |
| 33738070 | 10.1021/acsmedchemlett.0c00640 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine