Compound Detail
CHEMBL137617
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Basic Information
| ChEMBL ID | CHEMBL137617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJYHECTVHQNNJE-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
357.2
MW (Da)
4.54
ALogP
5
HBA
2
HBD
74.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Epidermal growth factor receptor CHEMBL3608 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 5.37 | 4.925 | 4320.0 | 2 |
| A-431 CHEMBL614069 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6333 | hr | - |
| T1/2 | 1.133 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 39.0 | nM | 7.41 | In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated... | 13678409 |
| Epidermal growth factor receptor | IC50 | = | 70.0 | nM | 7.16 | Inhibition of epidermal growth factor receptor tyrosine kinase (EGFR TK) | 14640561 |
| NIH3T3 | IC50 | = | 4320.0 | nM | 5.37 | Selective inhibition of serum stimulated growth of NIH3T3neu isogenic cells | 13678409 |
| A-431 | IC50 | = | 16000.0 | nM | 4.8 | In vitro inhibition of A431 (human carcinoma) cell basal growth. | 13678409 |
| NIH3T3 | IC50 | = | 33030.0 | nM | 4.48 | Selective inhibition of serum stimulated growth of NIH3T3 isogenic cells | 13678409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 13678409 | 10.1021/jm030142e | NIH3T3 | 2 |
| 14640561 | 10.1021/jm030423m | ADMET | 2 |
| 14640561 | 10.1021/jm030423m | NON-PROTEIN TARGET | 2 |
| 13678409 | 10.1021/jm030142e | Epidermal growth factor receptor | 1 |
| 13678409 | 10.1021/jm030142e | A-431 | 1 |
| 13678409 | 10.1021/jm030142e | Unchecked | 1 |
| 14640561 | 10.1021/jm030423m | Epidermal growth factor receptor | 1 |
| 14640561 | 10.1021/jm030423m | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine