Compound Detail
CHEMBL2314740
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COc1cc(/C=C/C(=O)Oc2c(OC)ccc3c2CN2CCc4cc5c(cc4C2C3)OCO5)ccc1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL2314740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGVKBBMLEFBXOS-WEVVVXLNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
4.63
ALogP
9
HBA
0
HBD
92.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tissue factor CHEMBL4081 | IC50 | 6.7 | 6.7 | 201.9 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 5.1 | 5.1 | 7960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tissue factor | IC50 | = | 201.93 | nM | 6.7 | Inhibition of tissue factor procoagulant activity in LPS-stimulated human THP1 c... | 23199480 |
| D(2) dopamine receptor | IC50 | = | 7960.0 | nM | 5.1 | Antagonist activity at D2 receptor (unknown origin) expressed in CHOK1 cells ass... | 30981605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30981605 | 10.1016/j.bmc.2019.04.014 | D(1A) dopamine receptor | 2 |
| 30981605 | 10.1016/j.bmc.2019.04.014 | D(2) dopamine receptor | 2 |
| 23199480 | 10.1016/j.bmc.2012.11.002 | Tissue factor | 1 |
Data from ChEMBL 36 via Core Engine