Compound Detail
CHEMBL2435818
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CCCc1nc2c(C)cc(C(=O)NCCc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL2435818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLIIGJWNLLPVGV-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
6.68
ALogP
4
HBA
2
HBD
84.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Kd 2 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 8.52 | 8.08 | 3.0 | 2 |
| Unchecked CHEMBL612545 | Kd | 8.51 | 8.51 | 3.1 | 1 |
| Type-1 angiotensin II receptor CHEMBL3948 | Kd | 8.09 | 8.09 | 8.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 3.0 | nM | 8.52 | Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin 2 AT1 receptor (u... | 24007859 |
| Unchecked | Kd | = | 3.09 | nM | 8.51 | Antagonist activity at angiotensin 2 receptor in Japanese white rabbit thoracic ... | 24007859 |
| Type-1 angiotensin II receptor | Kd | = | 8.128 | nM | 8.09 | Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips ... | 26397395 |
| Type-1 angiotensin II receptor | IC50 | = | 23.1 | nM | 7.64 | Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 ... | 26397395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24007859 | 10.1016/j.ejmech.2013.08.014 | Type-1 angiotensin II receptor | 2 |
| 26397395 | 10.1016/j.ejmech.2015.09.010 | Type-1 angiotensin II receptor | 2 |
| 24007859 | 10.1016/j.ejmech.2013.08.014 | Type-2 angiotensin II receptor | 1 |
| 24007859 | 10.1016/j.ejmech.2013.08.014 | Rattus norvegicus | 1 |
| 24007859 | 10.1016/j.ejmech.2013.08.014 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine