Compound Detail
CHEMBL3917503
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O=C(COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1)NCCS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL3917503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBPMEKCOEFAZFD-MXVIHJGJSA-N |
2
Targets
4
Activities
3
Assay Types
10
PK Parameters
4
Publications
0
Known Names
Molecular Properties
539.0
MW (Da)
4.44
ALogP
6
HBA
2
HBD
122.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.57
IC50 1 meas. best 7.98
Ki 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostacyclin receptor CHEMBL1995 | EC50 | 8.57 | 7.3 | 2.7 | 2 |
| Platelet CHEMBL4296519 | IC50 | 7.98 | 7.98 | 10.5 | 1 |
| Prostacyclin receptor CHEMBL1995 | Ki | 6.4 | 6.4 | 400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11.9 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 935.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 396.99 | nM | Rattus norvegicus |
| Cmax | 3.58 | nM | Rattus norvegicus |
| T1/2 | 3.51 | hr | Rattus norvegicus |
| T1/2 | 3.24 | hr | Rattus norvegicus |
| Tmax | 3.33 | hr | Rattus norvegicus |
| Tmax | 3.0 | hr | Rattus norvegicus |
| Tmax | 2.67 | hr | Rattus norvegicus |
| Tmax | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostacyclin receptor | EC50 | = | 2.7 | nM | 8.57 | Agonist activity at human recombinant prostacyclin receptor expressed in CHO-K1 ... | - |
| Platelet | IC50 | = | 10.5 | nM | 7.98 | Inhibition of ADP-induced platelet aggregation in human platelet rich plasma pre... | - |
| Prostacyclin receptor | Ki | = | 400.0 | nM | 6.4 | Displacement of [3H]-iloprost from recombinant human IP receptor expressed in CH... | 28072531 |
| Prostacyclin receptor | EC50 | = | 930.0 | nM | 6.03 | Agonist activity at recombinant human IP receptor expressed in CHO-K1 cells asse... | 28072531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28072531 | 10.1021/acs.jmedchem.6b00871 | Prostacyclin receptor | 3 |
| 28072531 | 10.1021/acs.jmedchem.6b00871 | Plasma | 2 |
| 28072531 | 10.1021/acs.jmedchem.6b00871 | ADMET | 1 |
| 28072531 | 10.1021/acs.jmedchem.6b00871 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine