Compound Detail
CHEMBL310387
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Basic Information
| ChEMBL ID | CHEMBL310387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMTGPYRFOCPERJ-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
396.3
MW (Da)
5.60
ALogP
4
HBA
0
HBD
47.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.43
Ki 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 7.43 | 7.43 | 37.0 | 3 |
| Homo sapiens CHEMBL372 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 6.57 | 6.57 | 271.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.8 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 37.0 | nM | 7.43 | In vitro inhibitory concentration against phosphodiesterase 4. | 12852946 |
| Phosphodiesterase 4 | IC50 | = | 37.15 | nM | 7.43 | Inhibitory concentration against phosphodiesterase 4. | 12852946 |
| Phosphodiesterase 4 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human Phosphodiesterase 4 | 11140727 |
| Homo sapiens | IC50 | = | 46.0 | nM | 7.34 | Inhibition of TNF-alpha synthesis in human monocytes | 11140727 |
| Phosphodiesterase 4 | Ki | = | 271.0 | nM | 6.57 | Inhibition of rolipram binding to PDE4 | 11140727 |
| Rattus norvegicus | IC50 | = | 4000.0 | nM | 5.4 | Increased acid secretion in the isolated whole rat stomach | 11140727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11140727 | 10.1016/s0960-894x(00)00587-4 | Rattus norvegicus | 3 |
| 12852946 | 10.1016/s0960-894x(03)00493-1 | Phosphodiesterase 4 | 2 |
| 11140727 | 10.1016/s0960-894x(00)00587-4 | Phosphodiesterase 4 | 2 |
| 11140727 | 10.1016/s0960-894x(00)00587-4 | Homo sapiens | 1 |
| 11140727 | 10.1016/s0960-894x(00)00587-4 | Cavia porcellus | 1 |
| 11140727 | 10.1016/s0960-894x(00)00587-4 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine