Compound Detail
CHEMBL3105157
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Cc1cccc(Nc2nc(-c3ccnc(-c4cn(CCCCCCN)nn4)c3)cs2)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3105157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAKVVSIDFSIJJR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3140188 |
| Active Moiety | CHEMBL3140188 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
5.03
ALogP
8
HBA
2
HBD
94.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.77 | 5.675 | 1700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human RCC4 cells after 4 days by XTT assay | 24387866 |
| NON-PROTEIN TARGET | IC50 | = | 2600.0 | nM | 5.58 | Cytotoxicity against human RCC4/VHL cells after 4 days by XTT assay | 24387866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24387866 | 10.1016/j.bmc.2013.12.028 | NON-PROTEIN TARGET | 2 |
| 24387866 | 10.1016/j.bmc.2013.12.028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine