Compound Detail
CHEMBL94694
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CC#CCC(C)[C@H](O)/C=C/[C@H]1[C@H](O)CC2Oc3c(CCCC(=O)[O-])cccc3[C@@H]21.[Na+]
Basic Information
| ChEMBL ID | CHEMBL94694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTCZZXIRLARSET-CWUVNNRKSA-M |
| Parent Compound | CHEMBL1205415 |
| Active Moiety | CHEMBL1205415 |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
3.29
ALogP
4
HBA
3
HBD
87.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.37
Ki 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Prostacyclin receptor CHEMBL1995 | Ki | 7.1 | 7.1 | 80.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.3 | hr | Rattus norvegicus |
| T1/2 | 0.43 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 4.3 | nM | 8.37 | Tested for Concentration required for the inhibition of ADP-induced aggregation ... | 11133092 |
| Prostacyclin receptor | Ki | = | 80.0 | nM | 7.1 | Tested for inhibition of 3[H]-iloprost binding to human IP receptor | 11133092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133092 | 10.1016/s0960-894x(00)00571-0 | Rattus norvegicus | 2 |
| 11133092 | 10.1016/s0960-894x(00)00571-0 | Homo sapiens | 1 |
| 11133092 | 10.1016/s0960-894x(00)00571-0 | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine