Compound Detail
CHEMBL4540797
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[2H]C(Oc1cc(OC([2H])([2H])[2H])cc2oc(-c3cn4nc(OC)sc4n3)cc12)c1nc(N2CCOCC2)sc1C
Basic Information
| ChEMBL ID | CHEMBL4540797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MINMDCMSHDBHKG-DWIBVGSQSA-N |
| Parent Compound | CHEMBL3716726 |
| Active Moiety | CHEMBL3716726 |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
4.40
ALogP
12
HBA
0
HBD
96.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1883 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 8.15 | nM | 8.09 | Antiplatelet activity in ICR mouse platelet rich plasma assessed as inhibition o... | 30503410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30503410 | 10.1016/j.bmc.2018.11.024 | ADMET | 2 |
| 30503410 | 10.1016/j.bmc.2018.11.024 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine