Compound Detail
CHEMBL146218
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Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N3CC2
Basic Information
| ChEMBL ID | CHEMBL146218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGLQCVFPIGHIAB-QFIPXVFZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
480.4
MW (Da)
3.65
ALogP
5
HBA
3
HBD
113.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.96 | 7.16 | 11.0 | 2 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 4.29 | 4.29 | 51600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | In vitro inhibition of TNF-alpha release from human peripheral blood monocytes | 11123995 |
| Phosphodiesterase 4 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of phosphodiesterase type 4 isozyme (PDE4) from the U937 human cell l... | 11123995 |
| Unchecked | IC50 | = | 438.0 | nM | 6.36 | In vitro inhibition of TNF-alpha-release from human whole blood | 11123995 |
| Phosphodiesterase 3 | IC50 | = | 51600.0 | nM | 4.29 | Inhibition of phosphodiesterase 3 (PDE3) isolated from the dog aorta | 11123995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11123995 | 10.1021/jm000315p | Unchecked | 3 |
| 11123995 | 10.1021/jm000315p | Phosphodiesterase 4 | 1 |
| 11123995 | 10.1021/jm000315p | Phosphodiesterase 3 | 1 |
| 11123995 | 10.1021/jm000315p | Phosphodiesterase, PDE1/PDE5 | 1 |
| 11123995 | 10.1021/jm000315p | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine