Compound Detail
CHEMBL4454757
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Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3ccc(N4CCOCC4)cc3)n[nH]c2c1
Basic Information
| ChEMBL ID | CHEMBL4454757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIYFNBQHQLKULH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
7.31
ALogP
4
HBA
2
HBD
70.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 7.67 | 7.67 | 21.6 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 7.26 | 7.26 | 55.4 | 1 |
| NCI-H2286 CHEMBL4483261 | IC50 | 6.85 | 6.85 | 140.4 | 1 |
| KG-1 CHEMBL612264 | IC50 | 6.25 | 6.25 | 561.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Discoidin domain-containing receptor 2 | IC50 | = | 21.6 | nM | 7.67 | Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60... | 30572178 |
| Fibroblast growth factor receptor 1 | IC50 | = | 55.4 | nM | 7.26 | Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA | 30572178 |
| NCI-H2286 | IC50 | = | 140.4 | nM | 6.85 | Antiproliferative activity against human NCI-H2286 cells after 72 hrs by CCK8 as... | 30572178 |
| KG-1 | IC50 | = | 561.0 | nM | 6.25 | Antiproliferative activity against human KG1 cells after 72 hrs by CCK8 assay | 30572178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30572178 | 10.1016/j.ejmech.2018.12.015 | KG-1 | 1 |
| 30572178 | 10.1016/j.ejmech.2018.12.015 | Fibroblast growth factor receptor 1 | 1 |
| 30572178 | 10.1016/j.ejmech.2018.12.015 | Discoidin domain-containing receptor 2 | 1 |
| 30572178 | 10.1016/j.ejmech.2018.12.015 | NCI-H2286 | 1 |
Data from ChEMBL 36 via Core Engine