Compound Detail
CHEMBL3779931
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CCn1cc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)nc1Br
Basic Information
| ChEMBL ID | CHEMBL3779931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INHQNOSKEMHHAM-AVGNSLFASA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
469.3
MW (Da)
-0.55
ALogP
6
HBA
3
HBD
139.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.84
IC50 2 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyrotropin-releasing hormone receptor 2 CHEMBL3600274 | EC50 | 8.84 | 7.41 | 1.5 | 2 |
| Thyrotropin-releasing hormone receptor CHEMBL2467 | EC50 | 7.92 | 6.83 | 12.0 | 2 |
| Thyrotropin-releasing hormone receptor 2 CHEMBL3600274 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| Thyrotropin-releasing hormone receptor CHEMBL2467 | IC50 | 4.73 | 4.73 | 18600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyrotropin-releasing hormone receptor 2 | EC50 | = | 1.46 | nM | 8.84 | Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as Ca2+ rele... | 26854379 |
| Thyrotropin-releasing hormone receptor | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as Ca2+ rele... | 26854379 |
| Thyrotropin-releasing hormone receptor 2 | EC50 | = | 1050.0 | nM | 5.98 | Agonist activity at mouse TRH-R2 expressed in HEK293 cells assessed as IP1 forma... | 26854379 |
| Thyrotropin-releasing hormone receptor | EC50 | = | 1830.0 | nM | 5.74 | Agonist activity at mouse TRH-R1 expressed in HEK293 cells assessed as IP1 forma... | 26854379 |
| Thyrotropin-releasing hormone receptor 2 | IC50 | = | 7600.0 | nM | 5.12 | Displacement of [3H]-Me-His-TRH from mouse TRH-R2 expressed in HEK293 cells prei... | 26854379 |
| Thyrotropin-releasing hormone receptor | IC50 | = | 18600.0 | nM | 4.73 | Displacement of [3H]-Me-His-TRH from mouse TRH-R1 expressed in HEK293 cells prei... | 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 | 3 |
| 26854379 | 10.1016/j.ejmech.2016.01.038 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine