Compound Detail
CHEMBL4100860
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C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(CCCO)nc3-c3ccc(F)cc3)ccn2)c1
Basic Information
| ChEMBL ID | CHEMBL4100860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMTJMDKKUIMADW-UHFFFAOYSA-N |
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
5.08
ALogP
6
HBA
4
HBD
112.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.52
EC50 2 meas. best 6.4
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 10.52 | 10.2233 | 0.0 | 3 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.1 | 8.1 | 8.0 | 2 |
| NCI-H1975 CHEMBL614348 | EC50 | 6.4 | 6.4 | 400.0 | 1 |
| A-431 CHEMBL614069 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 0.03 | nM | 10.52 | Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues... | 28603991 |
| Epidermal growth factor receptor | Ki | = | 0.07 | nM | 10.15 | Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 re... | 28603991 |
| Epidermal growth factor receptor | Ki | = | 0.1 | nM | 10.0 | Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to ... | 28603991 |
| Epidermal growth factor receptor | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human EGFR T790M/C797S/L858R triple mutant preincubated for 20 min... | 28603991 |
| Epidermal growth factor receptor | IC50 | = | 8.0 | nM | 8.1 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) | 34323489 |
| NCI-H1975 | EC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... | 28603991 |
| A-431 | EC50 | = | 4000.0 | nM | 5.4 | 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 | 13 |
| 28603991 | 10.1021/acs.jmedchem.7b00316 | A-431 | 1 |
| 28603991 | 10.1021/acs.jmedchem.7b00316 | NCI-H1975 | 1 |
| 28603991 | 10.1021/acs.jmedchem.7b00316 | Liver | 1 |
| 34323489 | 10.1021/acs.jmedchem.1c00876 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine