Compound Detail
CHEMBL3263969
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COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccco5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL3263969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEFYXLPKRGWTPZ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
646.7
MW (Da)
6.25
ALogP
9
HBA
1
HBD
106.4
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1975 CHEMBL614348 | IC50 | 5.79 | 5.79 | 1620.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.72 | 5.72 | 1900.0 | 2 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 5.57 | 5.57 | 2705.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.51 | 5.51 | 3110.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1975 | IC50 | = | 1620.0 | nM | 5.79 | Cytotoxicity against human NCI-H1975 cells after 48 hrs by MTT assay | 24900830 |
| Epidermal growth factor receptor | IC50 | = | 1907.0 | nM | 5.72 | Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substra... | 24900830 |
| Epidermal growth factor receptor | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT pepti... | 24900830 |
| Hepatocyte growth factor receptor | IC50 | = | 2705.0 | nM | 5.57 | Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as subs... | 24900830 |
| NON-PROTEIN TARGET | IC50 | = | 3110.0 | nM | 5.51 | Cytotoxicity against human HCC827 cells after 48 hrs by MTT assay | 24900830 |
| ADMET | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against mouse NIH/3T3 cells after 48 hrs by MTT assay | 24900830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900830 | 10.1021/ml4003309 | Epidermal growth factor receptor | 2 |
| 24900830 | 10.1021/ml4003309 | Hepatocyte growth factor receptor | 2 |
| 24900830 | 10.1021/ml4003309 | Insulin receptor | 1 |
| 24900830 | 10.1021/ml4003309 | A549 | 1 |
| 24900830 | 10.1021/ml4003309 | NON-PROTEIN TARGET | 1 |
| 24900830 | 10.1021/ml4003309 | NCI-H1975 | 1 |
| 24900830 | 10.1021/ml4003309 | NCI-H1993 | 1 |
| 24900830 | 10.1021/ml4003309 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine