Compound Detail
CHEMBL272052
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Basic Information
| ChEMBL ID | CHEMBL272052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUYLPAVIKGRWEV-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
3.52
ALogP
5
HBA
3
HBD
87.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.02 | 4987.0 | 2 |
| A549 CHEMBL392 | IC50 | 4.76 | 4.76 | 17300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of human HepG2 cells | 18247554 |
| HCT-116 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of human HCT116 cells | 18247554 |
| SW-620 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human SW620 cells | 18247554 |
| SK-BR-3 | IC50 | = | 3400.0 | nM | 5.47 | Antiproliferative activity against human SKBR3 cells | 18247554 |
| MCF7 | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of human MCF7 cells | 18247554 |
| Unchecked | IC50 | = | 4987.0 | nM | 5.3 | Inhibition of HDAC | 18247554 |
| A549 | IC50 | = | 17300.0 | nM | 4.76 | Antiproliferative activity against human A549 cells | 18247554 |
| Unchecked | IC50 | = | 18400.0 | nM | 4.74 | 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