Compound Detail
CHEMBL136491
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Basic Information
| ChEMBL ID | CHEMBL136491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTSMRZMCUJMHHR-QURGRASLSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
326.8
MW (Da)
4.59
ALogP
5
HBA
1
HBD
65.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 5.51 | 4.865 | 3090.0 | 2 |
| A-431 CHEMBL614069 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 14.0 | nM | 7.85 | In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated... | 13678409 |
| NIH3T3 | IC50 | = | 3090.0 | nM | 5.51 | Selective inhibition of serum stimulated growth of NIH3T3neu isogenic cells | 13678409 |
| NIH3T3 | IC50 | = | 60380.0 | nM | 4.22 | Selective inhibition of serum stimulated growth of NIH3T3 isogenic cells | 13678409 |
| A-431 | IC50 | = | 100000.0 | nM | 4.0 | In vitro inhibition of A431 (human carcinoma) cell basal growth. | 13678409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 13678409 | 10.1021/jm030142e | NIH3T3 | 2 |
| 13678409 | 10.1021/jm030142e | Epidermal growth factor receptor | 1 |
| 13678409 | 10.1021/jm030142e | A-431 | 1 |
| 13678409 | 10.1021/jm030142e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine