Compound Detail
CHEMBL2170296
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Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NCC(CN2CCN(C)CC2)C3)ccc1=O
Basic Information
| ChEMBL ID | CHEMBL2170296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXGJJGDJORGQRV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.50
ALogP
8
HBA
1
HBD
71.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 1.1 | nM | 8.96 | Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-indu... | 22905713 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22905713 | 10.1021/jm3008008 | ADMET | 1 |
| 22905713 | 10.1021/jm3008008 | Rattus norvegicus | 1 |
| 22905713 | 10.1021/jm3008008 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine