Compound Detail
CHEMBL111222
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Basic Information
| ChEMBL ID | CHEMBL111222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUZMSVARIRHFNQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.3
MW (Da)
4.58
ALogP
7
HBA
1
HBD
85.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.17 | 5.17 | 6760.8 | 1 |
| Epidermal growth factor receptor and ErbB2 (HER1 and HER2) CHEMBL2111431 | IC50 | 5.17 | 5.17 | 6750.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.01 | 5.01 | 9790.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor and ErbB2 (HER1 and HER2) | IC50 | = | 6750.0 | nM | 5.17 | Concentration needed to inhibit the autophosphorylation of the cytoplasmic domai... | 10966743 |
| Epidermal growth factor receptor | IC50 | = | 6760.83 | nM | 5.17 | Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA | 17689836 |
| SW-620 | IC50 | = | 9790.0 | nM | 5.01 | Concentration needed to inhibit 50% growth of human SW620 (colon carcinoma) cell... | 10966743 |
| SK-BR-3 | IC50 | = | 14200.0 | nM | 4.85 | Concentration needed to inhibit 50% growth of human SKBr3 (breast carcinoma) cel... | 10966743 |
| A-431 | IC50 | = | 14500.0 | nM | 4.84 | Concentration needed to inhibit 50% growth of the human A431 (epidermoid carcino... | 10966743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10966743 | 10.1021/jm000206a | Epidermal growth factor receptor and ErbB2 (HER1 and HER2) | 1 |
| 10966743 | 10.1021/jm000206a | A-431 | 1 |
| 10966743 | 10.1021/jm000206a | SK-BR-3 | 1 |
| 10966743 | 10.1021/jm000206a | SW-620 | 1 |
| 17689836 | 10.1016/j.ejmech.2007.06.006 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine