Compound Detail
CHEMBL269620
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CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)cs1
Basic Information
| ChEMBL ID | CHEMBL269620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTMJQSPPJIJGNW-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
599.7
MW (Da)
6.55
ALogP
9
HBA
2
HBD
106.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor and ErbB2 (HER1 and HER2) CHEMBL2111431 | IC50 | 6.5 | 5.815 | 320.0 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.27 | 5.51 | 540.0 | 2 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.26 | 5.4033 | 550.0 | 3 |
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 | = | 320.0 | nM | 6.5 | Inhibition of EGFR and ErbB-2 average ratio | 12639547 |
| Epidermal growth factor receptor | IC50 | = | 540.0 | nM | 6.27 | Inhibition of EGFR | 12639547 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 550.0 | nM | 6.26 | Inhibition of ErbB-2 | 12639547 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of erbB-2 overexpressing N87 (Gastric) tumor cell proliferation | 12639547 |
| Epidermal growth factor receptor and ErbB2 (HER1 and HER2) | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of EGFR and erbB2 overexpressing tumor cell proliferation | 12639547 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of erbB-2 overexpressing BT474 (Breast) tumor cell proliferation | 12639547 |
| Epidermal growth factor receptor | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of EGFR overexpressing HN5 (Head and neck) tumor cell proliferation | 12639547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12639547 | 10.1016/s0960-894x(02)01047-8 | Receptor tyrosine-protein kinase erbB-2 | 3 |
| 12639547 | 10.1016/s0960-894x(02)01047-8 | Epidermal growth factor receptor and ErbB2 (HER1 and HER2) | 3 |
| 12639547 | 10.1016/s0960-894x(02)01047-8 | Epidermal growth factor receptor | 2 |
| 12639547 | 10.1016/s0960-894x(02)01047-8 | HFF | 2 |
Data from ChEMBL 36 via Core Engine