Compound Detail
CHEMBL157946
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Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL157946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPKQIEZLHVGJQH-ZXVJYWQYSA-N |
| Parent Compound | CHEMBL321820 |
| Active Moiety | CHEMBL321820 |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
4.48
ALogP
5
HBA
1
HBD
78.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.16
Ki 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-2 angiotensin II receptor CHEMBL4607 | IC50 | 8.16 | 7.9675 | 6.9 | 4 |
| Unchecked CHEMBL612545 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Angiotensin type II receptor CHEMBL1163122 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-2 angiotensin II receptor | IC50 | = | 6.9 | nM | 8.16 | Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uteri... | - |
| Type-2 angiotensin II receptor | IC50 | = | 6.9 | nM | 8.16 | In vitro binding affinity of compound was measured against angiotensin II (AT2) ... | - |
| Type-2 angiotensin II receptor | IC50 | = | 8.3 | nM | 8.08 | The compound was evaluated for the inhibition of binding of [125I]-CGP 42112A to... | - |
| Unchecked | IC50 | = | 29.0 | nM | 7.54 | Displacement of [125I]-Ang-2 from AT2 receptor in porcine myometrial membranes a... | 24200932 |
| Type-2 angiotensin II receptor | IC50 | = | 34.0 | nM | 7.47 | Inhibitory activity at Angiotensin II type 2 receptor. | 8576904 |
| Type-2 angiotensin II receptor | IC50 | = | 34.0 | nM | 7.47 | Displacement of [125I]-Ang II from pig uterus membrane angiotensin II type 2 (AT... | 15537354 |
| Angiotensin type II receptor | Ki | = | 34.0 | nM | 7.47 | Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane aft... | 20493713 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25699147 | 10.1021/ml500427r | Type-2 angiotensin II receptor | 2 |
| 24200932 | 10.1016/j.bmc.2013.10.017 | Unchecked | 2 |
| 15537354 | 10.1021/jm049715t | Rattus norvegicus | 2 |
| 15537354 | 10.1021/jm049715t | Type-2 angiotensin II receptor | 1 |
| 22248302 | 10.1021/jm2015099 | NG108-15 | 1 |
| 20493713 | 10.1016/j.bmc.2010.03.064 | Unchecked | 1 |
| 20493713 | 10.1016/j.bmc.2010.03.064 | Angiotensin type II receptor | 1 |
| 17125268 | 10.1021/jm0606185 | NG108-15 | 1 |
| 15943474 | 10.1021/jm0491492 | Type-2 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(00)80690-3 | Type-2 angiotensin II receptor | 1 |
| 15537354 | 10.1021/jm049715t | Angiotensin II receptor (AT-1) type-1 | 1 |
| 8576904 | 10.1021/jm9504722 | Type-2 angiotensin II receptor | 1 |
| 8576904 | 10.1021/jm9504722 | Angiotensin II receptor (AT-1) type-1 | 1 |
| - | 10.1016/S0960-894X(01)80517-5 | Type-1 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)80517-5 | Type-2 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)81122-7 | Angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)81122-7 | Type-2 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(00)80690-3 | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine