Compound Detail
CHEMBL1203069
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Cl.O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(CC2CCCCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL1203069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKOYHORODYZOLB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL111700 |
| Active Moiety | CHEMBL111700 |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
3.06
ALogP
7
HBA
2
HBD
111.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 10.22 | 10.09 | 0.1 | 2 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.017 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 0.06 | nM | 10.22 | Inhibition of human platelet aggregation induced by ADP after 15 min incubation ... | 8230115 |
| Homo sapiens | IC50 | = | 0.11 | nM | 9.96 | Inhibition of human platelet aggregation induced by ADP after 3 min incubation w... | 8230115 |
| Phosphodiesterase 3 | IC50 | = | 2.56 | nM | 8.59 | Inhibition of human platelet aggregation cAMP PDE in vitro | 8230115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8230115 | 10.1021/jm00074a005 | Homo sapiens | 2 |
| 8230115 | 10.1021/jm00074a005 | ADMET | 2 |
| 8230115 | 10.1021/jm00074a005 | Phosphodiesterase 3 | 1 |
| 8230115 | 10.1021/jm00074a005 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine