Compound Detail
CHEMBL3234570
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N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCN(C5COC5)CC4)nc(C(F)(F)F)n3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL3234570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NINLJGBDNUJAET-OAQYLSRUSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
2.46
ALogP
8
HBA
1
HBD
97.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.3
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 138.0 | mL.min-1.g-1 | 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 | = | 0.5 | nM | 9.3 | Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellul... | 24666203 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellul... | 24666203 |
| Cytochrome P450 3A4 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of CYP3A4 (unknown origin) | 24666203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24666203 | 10.1021/jm401731q | G-protein coupled bile acid receptor 1 | 4 |
| 24666203 | 10.1021/jm401731q | Cytochrome P450 3A4 | 1 |
| 24666203 | 10.1021/jm401731q | Transcriptional regulator ERG | 1 |
| 24666203 | 10.1021/jm401731q | Liver | 1 |
Data from ChEMBL 36 via Core Engine