Compound Detail
CHEMBL2087549
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CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1.Cc1ccc(S(=O)(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2087549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOWKXPVUFWKFHF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2087567 |
| Active Moiety | CHEMBL2087567 |
2
Targets
2
Activities
2
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
5.37
ALogP
7
HBA
0
HBD
57.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.79
Ki 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 1 CHEMBL1800 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Transcriptional regulator ERG CHEMBL1293191 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 850.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 870.0 | ng.hr.mL-1 | Mus musculus |
| CL | 43.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 648.23 | nM | Mus musculus |
| F | 31.0 | % | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 1 | Ki | = | 11.0 | nM | 7.96 | Antagonist activity at human CRF1 receptor expressed in IMR32 cells assessed as ... | 22587443 |
| Transcriptional regulator ERG | IC50 | = | 16300.0 | nM | 4.79 | Inhibition of human ERG channel | 22587443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22587443 | 10.1021/jm300259r | Mus musculus | 10 |
| 22587443 | 10.1021/jm300259r | Corticotropin-releasing factor receptor 1 | 1 |
| 22587443 | 10.1021/jm300259r | Corticotropin-releasing factor receptor 2 | 1 |
| 22587443 | 10.1021/jm300259r | ATP-dependent translocase ABCB1 | 1 |
| 22587443 | 10.1021/jm300259r | Transcriptional regulator ERG | 1 |
Data from ChEMBL 36 via Core Engine