Compound Detail
CHEMBL3234568
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CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL3234568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMFDSPVIOOOQTH-HXUWFJFHSA-N |
4
Targets
6
Activities
2
Assay Types
11
PK Parameters
9
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
2.69
ALogP
7
HBA
1
HBD
88.4
PSA (Ų)
0.65
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.0
IC50 3 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 9.0 | 7.765 | 1.0 | 2 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Transcriptional regulator ERG CHEMBL1293191 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1337.66 | ng.hr.mL-1 | Mus musculus |
| AUC | 1273.96 | ng.hr.mL-1 | Mus musculus |
| CL | 214.0 | mL.min-1.g-1 | Mus musculus |
| CL | 289.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 500.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 62.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4521.0 | nM | Mus musculus |
| Cmax | 1067.0 | nM | Mus musculus |
| F | 24.0 | % | Mus musculus |
| T1/2 | 0.36 | hr | Mus musculus |
| T1/2 | 1.35 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellul... | 24666203 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 3.0 | nM | 8.52 | Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellul... | 24666203 |
| G-protein coupled bile acid receptor 1 | IC50 | = | 90.0 | nM | 7.05 | Agonist activity at TGR5 in human PBMC assessed as inhibition of LPS-induced TNF... | 24666203 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 296.0 | nM | 6.53 | Agonist activity at TGR5 in mouse GLUTag cells assessed as secretion of GLP-1 af... | 24666203 |
| Transcriptional regulator ERG | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of human ERG by patch clamp method | 24666203 |
| Cytochrome P450 2C9 | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of CYP2C9 (unknown origin) | 24666203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24666203 | 10.1021/jm401731q | Mus musculus | 12 |
| 24666203 | 10.1021/jm401731q | G-protein coupled bile acid receptor 1 | 8 |
| 24666203 | 10.1021/jm401731q | Liver microsome | 2 |
| 24666203 | 10.1021/jm401731q | No relevant target | 1 |
| 24666203 | 10.1021/jm401731q | Cytochrome P450 3A4 | 1 |
| 24666203 | 10.1021/jm401731q | Transcriptional regulator ERG | 1 |
| 24666203 | 10.1021/jm401731q | Liver | 1 |
| 24666203 | 10.1021/jm401731q | Cytochrome P450 2C9 | 1 |
| 24666203 | 10.1021/jm401731q | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine