Compound Detail
CHEMBL3237933
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COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCOCC3)c2)n1
Basic Information
| ChEMBL ID | CHEMBL3237933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBGCUUIMCGYMNQ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
582.1
MW (Da)
4.09
ALogP
10
HBA
2
HBD
104.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.05 | 5.845 | 899.0 | 2 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.99 | 5.99 | 1018.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.58 | 5.58 | 2622.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.44 | 5.44 | 3596.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.41 | 5.41 | 3910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 899.0 | nM | 6.05 | Antiproliferative activity against gefitinib-sensitive human HCC827 cells bearin... | 24607591 |
| NCI-H1975 | IC50 | = | 1018.0 | nM | 5.99 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... | 24607591 |
| NON-PROTEIN TARGET | IC50 | = | 2269.0 | nM | 5.64 | Antiproliferative activity against human BEAS2B cells after 72 hrs by MTT assay | 24607591 |
| A549 | IC50 | = | 2622.0 | nM | 5.58 | Antiproliferative activity against k-RAS dependent human A549 cells overexpressi... | 24607591 |
| ADMET | IC50 | = | 3596.0 | nM | 5.44 | Antiproliferative activity against human 16HBE cells after 72 hrs by MTT assay | 24607591 |
| A-431 | IC50 | = | 3910.0 | nM | 5.41 | Antiproliferative activity against human A431 cells overexpressing WT EGFR after... | 24607591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24607591 | 10.1016/j.ejmech.2014.02.032 | Epidermal growth factor receptor | 3 |
| 24607591 | 10.1016/j.ejmech.2014.02.032 | NON-PROTEIN TARGET | 2 |
| 24607591 | 10.1016/j.ejmech.2014.02.032 | NCI-H1975 | 1 |
| 24607591 | 10.1016/j.ejmech.2014.02.032 | A-431 | 1 |
| 24607591 | 10.1016/j.ejmech.2014.02.032 | A549 | 1 |
| 24607591 | 10.1016/j.ejmech.2014.02.032 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine