Compound Detail
CHEMBL5590689
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Cc1cc(Nc2ncc(Br)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)ccc1N1CCCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL5590689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYHLAGYMKZQTMA-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
586.6
MW (Da)
5.08
ALogP
8
HBA
3
HBD
102.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-9 CHEMBL614102 | IC50 | 10.35 | 10.35 | 0.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 10.13 | 10.13 | 0.1 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.55 | 8.5675 | 0.3 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-9 | IC50 | = | 0.045 | nM | 10.35 | Antiproliferative activity against human PC-9 cells harboring EGFR single mutati... | 38908104 |
| NCI-H1975 | IC50 | = | 0.074 | nM | 10.13 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR double m... | 38908104 |
| Epidermal growth factor receptor | IC50 | = | 0.28 | nM | 9.55 | Inhibition of EGFR C797S/T790M/L858R mutant (unknown origin) | 38908104 |
| Epidermal growth factor receptor | IC50 | = | 0.3 | nM | 9.52 | Inhibition of EGFR C797S/T790M/Del19 mutant (unknown origin) | 38908104 |
| Epidermal growth factor receptor | IC50 | = | 10.24 | nM | 7.99 | Inhibition of EGFR T790M/L858R mutant (unknown origin) | 38908104 |
| Epidermal growth factor receptor | IC50 | = | 61.33 | nM | 7.21 | Inhibition of wild-type EGFR (unknown origin) | 38908104 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38908104 | 10.1016/j.ejmech.2024.116590 | Epidermal growth factor receptor | 4 |
| 38908104 | 10.1016/j.ejmech.2024.116590 | BaF3 | 2 |
| 38908104 | 10.1016/j.ejmech.2024.116590 | NCI-H1975 | 1 |
| 38908104 | 10.1016/j.ejmech.2024.116590 | PC-9 | 1 |
Data from ChEMBL 36 via Core Engine