Compound Detail
CHEMBL2180582
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Basic Information
| ChEMBL ID | CHEMBL2180582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGJYNUHXOFRDGF-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
458.3
MW (Da)
3.63
ALogP
5
HBA
3
HBD
78.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.22 | 5.13 | 6000.0 | 2 |
| LNCaP CHEMBL612518 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human SKBR3 cells incubated for 72 hrs by MTT assay | 23098137 |
| MCF7 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human MCF7 cells incubated for 72 hrs by MTT assay | 23098137 |
| HT-29 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human HT-29 cells incubated for 72 hrs by MTT assay | 23098137 |
| LNCaP | IC50 | = | 6000.0 | nM | 5.22 | Cytotoxicity against human LNCAP cells incubated for 72 hrs by MTT assay | 23098137 |
| HCT-116 | IC50 | = | 6000.0 | nM | 5.22 | Cytotoxicity against p53 deficient human HCT116 cells incubated for 72 hrs by MT... | 23098137 |
| MDA-MB-435 | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human MDA-MB-435 cells incubated for 72 hrs by MTT assay | 23098137 |
| HCT-116 | IC50 | = | 9200.0 | nM | 5.04 | Cytotoxicity against p53 expressing human HCT116 cells incubated for 72 hrs by M... | 23098137 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23098137 | 10.1021/jm300667v | MDA-MB-435 | 2 |
| 23098137 | 10.1021/jm300667v | HCT-116 | 2 |
| 23098137 | 10.1021/jm300667v | Vascular endothelial growth factor receptor 2 | 1 |
| 23098137 | 10.1021/jm300667v | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 23098137 | 10.1021/jm300667v | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 23098137 | 10.1021/jm300667v | Epidermal growth factor receptor | 1 |
| 23098137 | 10.1021/jm300667v | HT-29 | 1 |
| 23098137 | 10.1021/jm300667v | LNCaP | 1 |
| 23098137 | 10.1021/jm300667v | SK-BR-3 | 1 |
| 23098137 | 10.1021/jm300667v | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine