Compound Detail
CHEMBL4459286
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Cc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C)CC4)nc3)nc3c2ncn3C2CCCCO2)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4459286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUYHWINAKCZBIW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
3.26
ALogP
10
HBA
2
HBD
117.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.04 | 5.04 | 9050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 9050.0 | nM | 5.04 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 31610375 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31610375 | 10.1016/j.ejmech.2019.111728 | A549 | 1 |
| 31610375 | 10.1016/j.ejmech.2019.111728 | HCT-116 | 1 |
| 31610375 | 10.1016/j.ejmech.2019.111728 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine