Compound Detail
CHEMBL3234577
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CN1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL3234577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMDHTJNGKGZRCP-SFHVURJKSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
2.06
ALogP
7
HBA
1
HBD
88.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.7
IC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 CHEMBL1255150 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Transcriptional regulator ERG CHEMBL1293191 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled bile acid receptor 1 | EC50 | = | 2.0 | nM | 8.7 | Agonist activity at mouse TGR5 expressed in Jurkat cells assessed as intracellul... | 24666203 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 4.0 | nM | 8.4 | Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellul... | 24666203 |
| Cytochrome P450 3A4 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of CYP3A4 (unknown origin) | 24666203 |
| Transcriptional regulator ERG | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of human ERG by patch clamp method | 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 |
Data from ChEMBL 36 via Core Engine