Compound Detail
CHEMBL111925
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Basic Information
| ChEMBL ID | CHEMBL111925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYFWUBJMTHVBIF-QFIPXVFZSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
2.89
ALogP
4
HBA
1
HBD
74.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.0 | 5.39 | 990.0 | 3 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 5.96 | 5.9533 | 1100.0 | 3 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 4.45 | 4.45 | 35800.0 | 1 |
| Phosphodiesterase, PDE1/PDE5 CHEMBL2097161 | IC50 | 4.13 | 4.13 | 73400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 990.0 | nM | 6.0 | In vitro inhibition of TNF-alpha release from human peripheral blood monocytes | 11123995 |
| Phosphodiesterase 4 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of phosphodiesterase type 4 isozyme (PDE4) from the U937 human cell l... | 11123995 |
| Phosphodiesterase 4 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of phosphodiesterase 4 | 15149695 |
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of PDE4 | 18686943 |
| Phosphodiesterase 4 | IC50 | = | 1140.0 | nM | 5.94 | Inhibition of phosphodiesterase 4 extracted from human U937 cells by using radio... | 10636238 |
| Phosphodiesterase 3 | IC50 | = | 35800.0 | nM | 4.45 | Inhibition of phosphodiesterase 3 (PDE3) isolated from the dog aorta | 11123995 |
| Unchecked | IC50 | = | 61000.0 | nM | 4.21 | In vitro inhibition of TNF-alpha-release from human whole blood | 11123995 |
| Phosphodiesterase, PDE1/PDE5 | IC50 | = | 73400.0 | nM | 4.13 | Inhibition of phosphodiesterase 1/5 isozyme (PDE1/5) mixture isolated from the g... | 11123995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11123995 | 10.1021/jm000315p | Phosphodiesterase 4 | 3 |
| 11123995 | 10.1021/jm000315p | Unchecked | 3 |
| 10636238 | 10.1016/s0960-894x(99)00573-9 | Phosphodiesterase 4 | 2 |
| 11123995 | 10.1021/jm000315p | Phosphodiesterase 3 | 1 |
| 11123995 | 10.1021/jm000315p | Phosphodiesterase, PDE1/PDE5 | 1 |
| 11123995 | 10.1021/jm000315p | Rattus norvegicus | 1 |
| 15149695 | 10.1016/j.bmcl.2004.03.067 | Phosphodiesterase 4 | 1 |
| 10636238 | 10.1016/s0960-894x(99)00573-9 | Phosphodiesterase 3 | 1 |
| 10636238 | 10.1016/s0960-894x(99)00573-9 | Phosphodiesterase, PDE1/PDE5 | 1 |
| 10636238 | 10.1016/s0960-894x(99)00573-9 | Rattus norvegicus | 1 |
| 10636238 | 10.1016/s0960-894x(99)00573-9 | Canis familiaris | 1 |
| 18686943 | 10.1021/jm800582j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine