Compound Detail
CHEMBL3735744
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CCCc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL3735744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SESMVBDEQODYAX-DEOSSOPVSA-N |
2
Targets
2
Activities
2
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
569.7
MW (Da)
6.73
ALogP
6
HBA
2
HBD
101.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.96
Kd 1 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Type-1 angiotensin II receptor CHEMBL3948 | Kd | 8.75 | 8.75 | 1.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12200.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 51500.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 25627.07 | nM | Rattus norvegicus |
| F | 42.0 | % | Rattus norvegicus |
| T1/2 | 12.6 | hr | Rattus norvegicus |
| T1/2 | 13.0 | hr | Rattus norvegicus |
| Tmax | 0.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 1.1 | nM | 8.96 | Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 ... | 26397395 |
| Type-1 angiotensin II receptor | Kd | = | 1.778 | nM | 8.75 | Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips ... | 26397395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26397395 | 10.1016/j.ejmech.2015.09.010 | Rattus norvegicus | 17 |
| 26397395 | 10.1016/j.ejmech.2015.09.010 | Mus musculus | 17 |
| 26397395 | 10.1016/j.ejmech.2015.09.010 | ADMET | 6 |
| 26397395 | 10.1016/j.ejmech.2015.09.010 | Type-1 angiotensin II receptor | 3 |
Data from ChEMBL 36 via Core Engine