Compound Detail
CHEMBL3780373
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CCCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
Basic Information
| ChEMBL ID | CHEMBL3780373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSTITNSXQQZXDD-IHRRRGAJSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
483.4
MW (Da)
-0.16
ALogP
6
HBA
3
HBD
139.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyrotropin-releasing hormone receptor 2 CHEMBL3600274 | EC50 | 8.89 | 6.74 | 1.3 | 2 |
| Thyrotropin-releasing hormone receptor CHEMBL2467 | EC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyrotropin-releasing hormone receptor 2 | EC50 | = | 1.3 | nM | 8.89 | Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ rele... | 26854379 |
| Thyrotropin-releasing hormone receptor | EC50 | = | 32.0 | nM | 7.5 | Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ rele... | 26854379 |
| Thyrotropin-releasing hormone receptor 2 | EC50 | = | 25550.0 | nM | 4.59 | Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as IP1 forma... | 26854379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26854379 | 10.1016/j.ejmech.2016.01.038 | Thyrotropin-releasing hormone receptor 2 | 3 |
| 26854379 | 10.1016/j.ejmech.2016.01.038 | Thyrotropin-releasing hormone receptor | 3 |
| 26854379 | 10.1016/j.ejmech.2016.01.038 | Unchecked | 2 |
| 26854379 | 10.1016/j.ejmech.2016.01.038 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine