Compound Detail
CHEMBL3321822
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NC(=O)c1c(N)n(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2nc3ccccc3nc12
Basic Information
| ChEMBL ID | CHEMBL3321822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQXYLZHJULSWPX-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
4.92
ALogP
6
HBA
4
HBD
140.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Kd 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ephrin type-A receptor 3 CHEMBL4954 | Kd | 7.41 | 7.41 | 39.3 | 1 |
| Ephrin type-B receptor 4 CHEMBL5147 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ephrin type-A receptor 3 | Kd | = | 39.3 | nM | 7.41 | Binding affinity to EphA3 (unknown origin) by surface plasmon resonance | 25076195 |
| Ephrin type-B receptor 4 | IC50 | = | 89.0 | nM | 7.05 | Inhibition of phosphorylation of full-length myc-tagged human EphB4 overexpresse... | 25076195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25076195 | 10.1021/jm5009242 | Ephrin type-A receptor 3 | 2 |
| 25076195 | 10.1021/jm5009242 | Ephrin type-B receptor 4 | 1 |
| 25076195 | 10.1021/jm5009242 | MDA-MB-231 | 1 |
| 25076195 | 10.1021/jm5009242 | K562 | 1 |
| 25076195 | 10.1021/jm5009242 | A498 | 1 |
| 25076195 | 10.1021/jm5009242 | HT-29 | 1 |
| 25076195 | 10.1021/jm5009242 | KM12 | 1 |
| 25076195 | 10.1021/jm5009242 | NON-PROTEIN TARGET | 1 |
| 33479666 | 10.1039/d0md00049c | K562 | 1 |
Data from ChEMBL 36 via Core Engine