Compound Detail
CHEMBL47966
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Basic Information
| ChEMBL ID | CHEMBL47966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRIWQSXMCRBQMQ-BUHFOSPRSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
230.2
MW (Da)
3.22
ALogP
5
HBA
3
HBD
85.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ANN-1 CHEMBL614520 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| HFF CHEMBL614071 | IC50 | 5.05 | 4.5333 | 9000.0 | 3 |
| WiDr CHEMBL614647 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ANN-1 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxic effect on v-abl transformed murine ANN-1 cells | 8201603 |
| NIH3T3 | IC50 | = | 5500.0 | nM | 5.26 | Cytotoxic effect on 3T3 cells | 8201603 |
| MCF7 | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxic effect on MCF-7 human breast carcinoma cells | 8201603 |
| HFF | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of EGF-induced mitogenesis in human foreskin fibroblasts | 8201603 |
| WiDr | IC50 | = | 27000.0 | nM | 4.57 | Cytotoxic effect on WiDr human colon cells | 8201603 |
| HFF | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of EGF-induced mitogenesis in human foreskin fibroblasts | 8201603 |
| Epidermal growth factor receptor | IC50 | = | 58000.0 | nM | 4.24 | Cytotoxic effect on EGF-receptor overexpressing HN5 squamous carcinoma cells | 8201603 |
| HFF | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of PDGF-induced mitogenesis in human foreskin fibroblasts | 8201603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8201603 | 10.1021/jm00037a020 | HFF | 3 |
| 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 |
| 8201603 | 10.1021/jm00037a020 | Epidermal growth factor receptor | 1 |
| 24708493 | 10.1021/jm500268j | Estrogen receptor | 1 |
| 31791644 | 10.1016/j.ejmech.2019.111911 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine