Compound Detail
CHEMBL5408095
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[2H]C([2H])[C@]([2H])(c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1nc(-c2cccc(C#N)c2)ccc1=O
Basic Information
| ChEMBL ID | CHEMBL5408095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIXLPSRJOFRUNA-DBJCDTFOSA-N |
| Parent Compound | CHEMBL5499115 |
| Active Moiety | CHEMBL5499115 |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
4.57
ALogP
8
HBA
0
HBD
96.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MHCC97H CHEMBL4296470 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 103.73 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MHCC97H | IC50 | = | 37.0 | nM | 7.43 | Antiproliferative activity against human MHCC97H cells assessed as inhibition of... | 37262349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37262349 | 10.1021/acs.jmedchem.3c00028 | MHCC97H | 1 |
| 37262349 | 10.1021/acs.jmedchem.3c00028 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine