Compound Detail
CHEMBL3263968
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COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5cccs5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL3263968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZHLJSQRMBQYME-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
662.8
MW (Da)
6.72
ALogP
9
HBA
1
HBD
93.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.98 | 5.96 | 1052.0 | 2 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 5.57 | 5.57 | 2708.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.41 | 5.41 | 3920.0 | 1 |
| NCI-H1993 CHEMBL1075527 | IC50 | 5.39 | 5.39 | 4028.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.34 | 5.34 | 4519.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.3 | 5.3 | 5028.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1052.0 | nM | 5.98 | Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substra... | 24900830 |
| Epidermal growth factor receptor | IC50 | = | 1157.0 | nM | 5.94 | Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT pepti... | 24900830 |
| Hepatocyte growth factor receptor | IC50 | = | 2708.0 | nM | 5.57 | Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as subs... | 24900830 |
| A549 | IC50 | = | 3920.0 | nM | 5.41 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 24900830 |
| NCI-H1993 | IC50 | = | 4028.0 | nM | 5.39 | Cytotoxicity against human NCI-H1993 cells after 48 hrs by MTT assay | 24900830 |
| NCI-H1975 | IC50 | = | 4519.0 | nM | 5.34 | Cytotoxicity against human NCI-H1975 cells after 48 hrs by MTT assay | 24900830 |
| NON-PROTEIN TARGET | IC50 | = | 5028.0 | nM | 5.3 | Cytotoxicity against human HCC827 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