Compound Detail
CHEMBL3263958
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COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL3263958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXFCKENUDNTMRB-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
641.7
MW (Da)
5.33
ALogP
10
HBA
1
HBD
109.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1993 CHEMBL1075527 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| Insulin receptor CHEMBL1981 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.92 | 5.92 | 1189.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.83 | 5.83 | 1462.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.6 | 5.6 | 2514.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1993 | IC50 | = | 5.0 | nM | 8.3 | Cytotoxicity against human NCI-H1993 cells after 48 hrs by MTT assay | 24900830 |
| Hepatocyte growth factor receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as subs... | 24900830 |
| ADMET | IC50 | = | 74.0 | nM | 7.13 | Cytotoxicity against mouse NIH/3T3 cells after 48 hrs by MTT assay | 24900830 |
| Insulin receptor | IC50 | = | 170.0 | nM | 6.77 | Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled K... | 24900830 |
| A549 | IC50 | = | 1189.0 | nM | 5.92 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 24900830 |
| NCI-H1975 | IC50 | = | 1462.0 | nM | 5.83 | Cytotoxicity against human NCI-H1975 cells after 48 hrs by MTT assay | 24900830 |
| NON-PROTEIN TARGET | IC50 | = | 2514.0 | nM | 5.6 | 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 | 3 |
| 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