Compound Detail
CHEMBL45564
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Basic Information
| ChEMBL ID | CHEMBL45564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGOFDBJJAGTOMR-UHFFFAOYSA-N |
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
259.3
MW (Da)
3.08
ALogP
5
HBA
3
HBD
73.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HFF CHEMBL614071 | IC50 | 5.16 | 4.8867 | 7000.0 | 3 |
| Aorta CHEMBL613606 | IC50 | 4.9 | 4.9 | 12589.2 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| ANN-1 CHEMBL614520 | IC50 | 4.67 | 4.67 | 21500.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 4.51 | 4.51 | 31200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.48 | 4.48 | 33300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HFF | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of EGF-induced mitogenesis in human foreskin fibroblasts | 8201603 |
| Aorta | IC50 | = | 12589.25 | nM | 4.9 | Vasorelaxant activity in Wistar rat aortic rings assessed as reduction in KCL-in... | 20728369 |
| HFF | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of EGF-induced mitogenesis in human foreskin fibroblasts | 8201603 |
| NIH3T3 | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxic effect on 3T3 cells | 8201603 |
| HFF | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of PDGF-induced mitogenesis in human foreskin fibroblasts | 8201603 |
| ANN-1 | IC50 | = | 21500.0 | nM | 4.67 | Cytotoxic effect on v-abl transformed murine ANN-1 cells | 8201603 |
| WiDr | IC50 | = | 31200.0 | nM | 4.51 | Cytotoxic effect on WiDr human colon cells | 8201603 |
| MCF7 | IC50 | = | 33300.0 | nM | 4.48 | Cytotoxic effect on MCF-7 human breast carcinoma cells | 8201603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8201603 | 10.1021/jm00037a020 | HFF | 3 |
| 20728369 | 10.1016/j.bmc.2010.07.059 | Aorta | 3 |
| 8201603 | 10.1021/jm00037a020 | Epidermal growth factor receptor | 2 |
| 8201603 | 10.1021/jm00037a020 | NIH3T3 | 1 |
| 8201603 | 10.1021/jm00037a020 | ANN-1 | 1 |
| 8201603 | 10.1021/jm00037a020 | MCF7 | 1 |
| 8201603 | 10.1021/jm00037a020 | WiDr | 1 |
| 20728369 | 10.1016/j.bmc.2010.07.059 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine