Compound Detail
CHEMBL4455742
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Cc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc3[nH]cnc23)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4455742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDFRMPJDJGYLOS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
2.69
ALogP
7
HBA
3
HBD
105.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.01 | 5.01 | 9830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 9830.0 | nM | 5.01 | Antiproliferative activity against human HepG2 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