Compound Detail
CHEMBL4060003
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C=CC(=O)Nc1cc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(N2CCOCC2)c1
Basic Information
| ChEMBL ID | CHEMBL4060003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBEFBGZRSIRLRX-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
5.70
ALogP
7
HBA
3
HBD
95.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.89
IC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| NCI-H1975 CHEMBL614348 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| A-431 CHEMBL614069 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 53.0 | nM | 7.28 | Inhibition of human EGFR T790M/C797S/L858R triple mutant preincubated for 20 min... | 28603991 |
| NCI-H1975 | EC50 | = | 1300.0 | nM | 5.89 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... | 28603991 |
| A-431 | EC50 | = | 1500.0 | nM | 5.82 | Antiproliferative activity against human A431 cells harboring wild type EGFR ass... | 28603991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28603991 | 10.1021/acs.jmedchem.7b00316 | Epidermal growth factor receptor | 4 |
| 28603991 | 10.1021/acs.jmedchem.7b00316 | A-431 | 1 |
| 28603991 | 10.1021/acs.jmedchem.7b00316 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine