Compound Detail
CHEMBL66845
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Br.CC(OC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL66845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAKBLECOILGNLA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1179263 |
| Active Moiety | CHEMBL1179263 |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
4.38
ALogP
7
HBA
1
HBD
97.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.783 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 470.0 | nM | 6.33 | In vitro inhibitory activity against platelet phosphodiesterase (PDE) | 2846840 |
| Homo sapiens | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of platelet aggregation | 2846840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2846840 | 10.1021/jm00119a015 | ADMET | 1 |
| 2846840 | 10.1021/jm00119a015 | Phosphodiesterase 4 | 1 |
| 2846840 | 10.1021/jm00119a015 | Homo sapiens | 1 |
| 2846840 | 10.1021/jm00119a015 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine