Compound Detail
CHEMBL4458216
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Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CC(C)O)c3)n[nH]c2c1
Basic Information
| ChEMBL ID | CHEMBL4458216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQRHOTLMFJNXLF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
519.5
MW (Da)
6.05
ALogP
5
HBA
3
HBD
95.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 7.57 | 7.57 | 26.8 | 1 |
| NCI-H2286 CHEMBL4483261 | IC50 | 6.71 | 6.71 | 196.2 | 1 |
| KG-1 CHEMBL612264 | IC50 | 6.47 | 6.47 | 339.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 324.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 334.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 388.81 | nM | Mus musculus |
| MRT | 1.37 | hr | Mus musculus |
| T1/2 | 0.75 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Discoidin domain-containing receptor 2 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60... | 30572178 |
| Fibroblast growth factor receptor 1 | IC50 | = | 26.8 | nM | 7.57 | Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA | 30572178 |
| NCI-H2286 | IC50 | = | 196.2 | nM | 6.71 | Antiproliferative activity against human NCI-H2286 cells after 72 hrs by CCK8 as... | 30572178 |
| KG-1 | IC50 | = | 339.0 | nM | 6.47 | 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 | ADMET | 6 |
| 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 | KG-1 | 1 |
| 30572178 | 10.1016/j.ejmech.2018.12.015 | NCI-H2286 | 1 |
Data from ChEMBL 36 via Core Engine