Compound Detail
CHEMBL345530
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
COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(OCc2c(C(N)=O)no[n+]2[O-])c1
Basic Information
| ChEMBL ID | CHEMBL345530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBTARPNSCPWCMV-HMMYKYKNSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.4
MW (Da)
1.41
ALogP
10
HBA
2
HBD
173.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.92
IC50 1 meas. best 5.44
Ki 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1D CHEMBL4132 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | EC50 | = | 1200.0 | nM | 5.92 | Vasodilator activity was measured on rat aorta in the presence of guanylate cycl... | 9876109 |
| Voltage-dependent L-type calcium channel subunit alpha-1D | Ki | = | 1600.0 | nM | 5.8 | Binding affinity for L-type [Ca2+] channels was measured through displacement of... | 9876109 |
| Voltage-dependent L-type calcium channel subunit alpha-1D | IC50 | = | 3600.0 | nM | 5.44 | Inhibitory concentration for L-type [Ca2+] channels was measured through displac... | 9876109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9876109 | 10.1021/jm9803267 | Rattus norvegicus | 3 |
| 9876109 | 10.1021/jm9803267 | Voltage-dependent L-type calcium channel subunit alpha-1D | 2 |
Data from ChEMBL 36 via Core Engine