Compound Detail
CHEMBL3785563
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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/C(=O)NCCCCNC(=O)CCCCC[n+]1cc(S(=O)(=O)[O-])ccc1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3785563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLKMNUQSDIVHOA-SVXUCYJOSA-N |
| Parent Compound | CHEMBL3787702 |
| Active Moiety | CHEMBL3787702 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1656.9
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Ki 1 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 7.55 | 7.55 | 28.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | Ki | = | 9.0 | nM | 8.05 | Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Va... | 26824643 |
| Type-1 angiotensin II receptor | IC50 | = | 28.18 | nM | 7.55 | Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Va... | 26824643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26824643 | 10.1021/acs.jmedchem.5b01495 | Type-1 angiotensin II receptor | 3 |
| 26824643 | 10.1021/acs.jmedchem.5b01495 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine