Compound Detail
CHEMBL2408823
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COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(CCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL2408823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODMSVIXMDZAZJV-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
708.2
MW (Da)
4.89
ALogP
13
HBA
1
HBD
159.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1975 CHEMBL614348 | IC50 | 6.5 | 6.5 | 315.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.26 | 6.26 | 551.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.11 | 5.875 | 780.0 | 2 |
| A549 CHEMBL392 | IC50 | 5.55 | 5.55 | 2835.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.45 | 5.45 | 3519.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.32 | 5.32 | 4817.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1975 | IC50 | = | 315.0 | nM | 6.5 | Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T... | 23792318 |
| A-431 | IC50 | = | 551.0 | nM | 6.26 | Antiproliferative activity against human A431 cells expressing wild type EGFR af... | 23792318 |
| Epidermal growth factor receptor | IC50 | = | 780.0 | nM | 6.11 | Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as su... | 23792318 |
| Epidermal growth factor receptor | IC50 | = | 2280.0 | nM | 5.64 | Inhibition of wild type EGFR (unknown origin) using Tyr 4 peptide as substrate a... | 23792318 |
| A549 | IC50 | = | 2835.0 | nM | 5.55 | Antiproliferative activity against wild type EGFR/k-Ras dependent human A549 cel... | 23792318 |
| ADMET | IC50 | = | 3519.0 | nM | 5.45 | Antiproliferative activity against human 16HBE cells expressing wild type EGFR a... | 23792318 |
| NON-PROTEIN TARGET | IC50 | = | 4817.0 | nM | 5.32 | Antiproliferative activity against human HCC827 cells expressing EGFR E746_A750 ... | 23792318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23792318 | 10.1016/j.ejmech.2013.05.026 | Epidermal growth factor receptor | 3 |
| 23792318 | 10.1016/j.ejmech.2013.05.026 | NCI-H1975 | 2 |
| 23792318 | 10.1016/j.ejmech.2013.05.026 | ADMET | 1 |
| 23792318 | 10.1016/j.ejmech.2013.05.026 | A-431 | 1 |
| 23792318 | 10.1016/j.ejmech.2013.05.026 | A549 | 1 |
| 23792318 | 10.1016/j.ejmech.2013.05.026 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine