Compound Detail
CHEMBL1203057
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cl.O=C(NCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)N1CCN(Cc2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1203057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJTVYUGXNLYUBR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL113360 |
| Active Moiety | CHEMBL113360 |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
3.20
ALogP
6
HBA
3
HBD
106.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 10.3 | 9.88 | 0.1 | 2 |
| Phosphodiesterase 3 CHEMBL2094125 | IC50 | 8.56 | 8.56 | 2.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.083 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 0.05 | nM | 10.3 | Inhibition of human platelet aggregation induced by ADP after 15 min incubation ... | 8230115 |
| Homo sapiens | IC50 | = | 0.35 | nM | 9.46 | Inhibition of human platelet aggregation induced by ADP after 3 min incubation w... | 8230115 |
| Phosphodiesterase 3 | IC50 | = | 2.78 | nM | 8.56 | 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