Compound Detail
CHEMBL27419
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
Basic Information
| ChEMBL ID | CHEMBL27419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKTOSBVFNPKTOM-SZJCMSKHSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
727.9
MW (Da)
3.75
ALogP
13
HBA
2
HBD
151.7
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
EC50 2 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Motilin receptor CHEMBL5306 | IC50 | 8.05 | 8.045 | 8.9 | 4 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 6.93 | 6.93 | 117.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Motilin receptor | IC50 | = | 8.913 | nM | 8.05 | In vitro binding affinity towards motilin receptor was determined after treatmen... | - |
| Motilin receptor | IC50 | = | 8.913 | nM | 8.05 | Concentration required for in vitro acid stability with hydrochloric acid soluti... | - |
| Motilin receptor | IC50 | = | 9.12 | nM | 8.04 | In vitro binding affinity towards motilin receptor was determined in rabbit smal... | - |
| Motilin receptor | IC50 | = | 9.12 | nM | 8.04 | Concentration required for in vitro motilin receptor binding, expressed as negat... | - |
| Oryctolagus cuniculus | EC50 | = | 117.49 | nM | 6.93 | In vitro contractile activity was measured in the rabbit duodenum preparation | - |
| Oryctolagus cuniculus | EC50 | = | 117.49 | nM | 6.93 | Concentration required for in vitro smooth muscle contractile activity of the co... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80583-7 | Motilin receptor | 2 |
| - | 10.1016/S0960-894X(01)80583-7 | Canis familiaris | 2 |
| - | 10.1016/S0960-894X(01)80359-0 | Motilin receptor | 2 |
| - | 10.1016/S0960-894X(01)80359-0 | Canis familiaris | 2 |
| - | 10.1016/S0960-894X(01)80583-7 | Oryctolagus cuniculus | 1 |
| - | 10.1016/S0960-894X(01)80583-7 | Bacillus subtilis | 1 |
| - | 10.1016/S0960-894X(01)80583-7 | Streptococcus pneumoniae | 1 |
| - | 10.1016/S0960-894X(01)80583-7 | Staphylococcus aureus | 1 |
| - | 10.1016/S0960-894X(01)80583-7 | Escherichia coli | 1 |
| - | 10.1016/S0960-894X(01)80583-7 | Klebsiella pneumoniae | 1 |
| - | 10.1016/S0960-894X(01)80359-0 | Oryctolagus cuniculus | 1 |
| - | 10.1016/S0960-894X(01)80359-0 | Bacillus subtilis | 1 |
| - | 10.1016/S0960-894X(01)80359-0 | Streptococcus pneumoniae | 1 |
| - | 10.1016/S0960-894X(01)80359-0 | Staphylococcus aureus | 1 |
| - | 10.1016/S0960-894X(01)80359-0 | Escherichia coli | 1 |
| - | 10.1016/S0960-894X(01)80359-0 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine