Compound Detail
CHEMBL1682102
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COc1cc(C(=O)/C=C/c2ccccc2)cc(CN2CCN(c3ccc(C(=O)/C=C/c4ccccc4)cc3)CC2)c1O
Basic Information
| ChEMBL ID | CHEMBL1682102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJCGUSDHKGQGHO-KLCVKJMQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
6.52
ALogP
6
HBA
1
HBD
70.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2100.0 | nM | 5.68 | 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 | HCT-8 | 1 |
| 21377368 | 10.1016/j.bmc.2011.02.004 | KB | 1 |
| 21377368 | 10.1016/j.bmc.2011.02.004 | A549 | 1 |
| 21377368 | 10.1016/j.bmc.2011.02.004 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine