Compound Detail
CHEMBL66995
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Br.CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OC(C)(C)C)C(N)=N2)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL66995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHNLQCMQIVKOMW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1179266 |
| Active Moiety | CHEMBL1179266 |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
3.74
ALogP
7
HBA
1
HBD
97.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.95 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 430.0 | nM | 6.37 | In vitro inhibitory activity against platelet phosphodiesterase (PDE) | 2846840 |
| Homo sapiens | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of platelet aggregation | 2846840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2846840 | 10.1021/jm00119a015 | Canis familiaris | 2 |
| 2846840 | 10.1021/jm00119a015 | ADMET | 1 |
| 2846840 | 10.1021/jm00119a015 | Phosphodiesterase 4 | 1 |
| 2846840 | 10.1021/jm00119a015 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine