Compound Detail
CHEMBL260738
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Basic Information
| ChEMBL ID | CHEMBL260738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXEFDLRMLZCVDQ-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
4.01
ALogP
5
HBA
3
HBD
83.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.62 | 5.085 | 2400.0 | 2 |
| SW-620 CHEMBL612262 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.68 | 4.68 | 20800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 3.5 | nM | 8.46 | Inhibition of human HepG2 cells | 18247554 |
| Unchecked | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of HDAC | 18247554 |
| SW-620 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of human SW620 cells | 18247554 |
| HCT-116 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of human HCT116 cells | 18247554 |
| SK-BR-3 | IC50 | = | 6900.0 | nM | 5.16 | Antiproliferative activity against human SKBR3 cells | 18247554 |
| MCF7 | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of human MCF7 cells | 18247554 |
| A549 | IC50 | = | 20800.0 | nM | 4.68 | Antiproliferative activity against human A549 cells | 18247554 |
| Unchecked | IC50 | = | 28300.0 | nM | 4.55 | Inhibition of human CCD1059SK cells | 18247554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18247554 | 10.1021/jm7011408 | Unchecked | 2 |
| 18247554 | 10.1021/jm7011408 | A549 | 1 |
| 18247554 | 10.1021/jm7011408 | SK-BR-3 | 1 |
| 18247554 | 10.1021/jm7011408 | MCF7 | 1 |
| 18247554 | 10.1021/jm7011408 | HCT-116 | 1 |
| 18247554 | 10.1021/jm7011408 | HepG2 | 1 |
| 18247554 | 10.1021/jm7011408 | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine