Compound Detail
CHEMBL4070707
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C=CC(=O)N1CCC[C@H]1CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4070707 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGERREVYHVAWKQ-QHCPKHFHSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
6.29
ALogP
5
HBA
2
HBD
73.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.72
EC50 2 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.72 | 7.8733 | 1.9 | 3 |
| NCI-H1975 CHEMBL614348 | EC50 | 5.33 | 5.33 | 4700.0 | 1 |
| A-431 CHEMBL614069 | EC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 1.9 | nM | 8.72 | Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues... | 28603991 |
| Epidermal growth factor receptor | IC50 | = | 19.0 | nM | 7.72 | Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 re... | 28603991 |
| Epidermal growth factor receptor | IC50 | = | 66.0 | nM | 7.18 | Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to ... | 28603991 |
| NCI-H1975 | EC50 | = | 4700.0 | nM | 5.33 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... | 28603991 |
| A-431 | EC50 | = | 8800.0 | nM | 5.06 | 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 | 3 |
| 28603991 | 10.1021/acs.jmedchem.7b00316 | NCI-H1975 | 1 |
| 28603991 | 10.1021/acs.jmedchem.7b00316 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine