Compound Detail
CHEMBL3629093
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CCCCCCOC(=O)/N=C(\N)c1ccc(CC2c3nc4cc(C(=O)N(CCC(=O)OCC)c5ccccn5)ccc4n3CCN2C(=O)OCCCCCC)cc1
Basic Information
| ChEMBL ID | CHEMBL3629093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SURJGFJPDAKCDF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
782.0
MW (Da)
7.77
ALogP
10
HBA
1
HBD
171.5
PSA (Ų)
0.03
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 750.0 | nM | 6.12 | Inhibition of thrombin-induced rabbit platelet aggregation after 4 hrs in presen... | 26537784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26537784 | 10.1016/j.bmc.2015.10.036 | Unchecked | 1 |
| 26537784 | 10.1016/j.bmc.2015.10.036 | Rattus norvegicus | 1 |
| 26537784 | 10.1016/j.bmc.2015.10.036 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine