Compound Detail
CHEMBL5089609
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CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CO)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5089609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRQUBXFCBFENCK-ZOBDBRATSA-N |
1
Targets
4
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
986.1
MW (Da)
-3.86
ALogP
14
HBA
15
HBD
415.7
PSA (Ų)
0.02
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.03
Ki 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL1628481 | EC50 | 8.03 | 6.94 | 9.3 | 3 |
| Apelin receptor CHEMBL1628481 | Ki | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | EC50 | = | 9.3 | nM | 8.03 | Agonist activity at human APJ expressed in HEK293 cell membrane assessed as diss... | 34982553 |
| Apelin receptor | Ki | = | 16.0 | nM | 7.8 | Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expre... | 34982553 |
| Apelin receptor | EC50 | = | 187.0 | nM | 6.73 | Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recr... | 34982553 |
| Apelin receptor | EC50 | = | 867.0 | nM | 6.06 | Agonist activity at human APJ expressed in HEK293 cells assessed as recruitment ... | 34982553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34982553 | 10.1021/acs.jmedchem.1c01708 | Apelin receptor | 7 |
| 34982553 | 10.1021/acs.jmedchem.1c01708 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine