Compound Detail
CHEMBL1682095
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O=C(/C=C/c1ccccn1)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4ccccn4)ccc3O)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1682095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAPPPOGXHHSWEZ-RWPWKDLBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
5.30
ALogP
7
HBA
1
HBD
86.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of Nitric oxide synthase activity in mouse BV2 cells assessed as LPS-... | 21377368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21377368 | 10.1016/j.bmc.2011.02.004 | Unchecked | 2 |
| 21377368 | 10.1016/j.bmc.2011.02.004 | A549 | 1 |
| 21377368 | 10.1016/j.bmc.2011.02.004 | KB | 1 |
| 21377368 | 10.1016/j.bmc.2011.02.004 | DU-145 | 1 |
| 21377368 | 10.1016/j.bmc.2011.02.004 | HCT-8 | 1 |
Data from ChEMBL 36 via Core Engine