Compound Detail
CHEMBL155761
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CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
Basic Information
| ChEMBL ID | CHEMBL155761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJOCIHRQARKISZ-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
584.1
MW (Da)
6.32
ALogP
9
HBA
2
HBD
106.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.0 | 7.55 | 10.0 | 2 |
| Epidermal growth factor receptor and ErbB2 (HER1 and HER2) CHEMBL2111431 | IC50 | 7.92 | 7.44 | 12.0 | 2 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.85 | 7.2333 | 14.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 19040.0 | - | Mus musculus |
| AUC | 7520.0 | - | Mus musculus |
| F | 39.5 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of EGFR | 12639547 |
| Epidermal growth factor receptor and ErbB2 (HER1 and HER2) | IC50 | = | 12.0 | nM | 7.92 | Inhibition of EGFR and ErbB-2 average ratio | 12639547 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of ErbB-2 | 12639547 |
| Epidermal growth factor receptor | IC50 | = | 80.0 | nM | 7.1 | Inhibition of EGFR overexpressing HN5 (Head and neck) tumor cell proliferation | 12639547 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of erbB-2 overexpressing BT474 (Breast) tumor cell proliferation | 12639547 |
| Epidermal growth factor receptor and ErbB2 (HER1 and HER2) | IC50 | = | 110.0 | nM | 6.96 | Inhibition of EGFR and erbB2 overexpressing tumor cell proliferation | 12639547 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of erbB-2 overexpressing N87 (Gastric) 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 | Mus musculus | 3 |
| 12639547 | 10.1016/s0960-894x(02)01047-8 | Epidermal growth factor receptor | 2 |
| 12639547 | 10.1016/s0960-894x(02)01047-8 | HFF | 2 |
| 12639547 | 10.1016/s0960-894x(02)01047-8 | HN5 | 1 |
| 12639547 | 10.1016/s0960-894x(02)01047-8 | BT-474 | 1 |
Data from ChEMBL 36 via Core Engine