Compound Detail
CHEMBL4589373
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CCN1CCN(Cc2ccc(NC(=O)Nc3nc4ccc(Oc5ccnc(C(=O)NC)c5)cc4s3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL4589373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQQPRORGDVPLSI-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
613.7
MW (Da)
5.64
ALogP
8
HBA
3
HBD
111.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 8.42 | 8.42 | 3.8 | 2 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| KM12 CHEMBL614709 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| K562 CHEMBL385 | IC50 | 7.29 | 7.29 | 51.4 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.28 | 7.28 | 52.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiopoietin-1 receptor | IC50 | = | 0.82 | nM | 9.09 | Inhibition of Tie2 (unknown origin) | 32898763 |
| High affinity nerve growth factor receptor | IC50 | = | 3.81 | nM | 8.42 | Inhibition TRKA (unknown origin) | 31077998 |
| High affinity nerve growth factor receptor | IC50 | = | 3.81 | nM | 8.42 | Inhibition of TrkA (unknown origin) | 32898763 |
| BDNF/NT-3 growth factors receptor | IC50 | = | 4.42 | nM | 8.36 | Inhibition of TRKB (unknown origin) | 31077998 |
| KM12 | IC50 | = | 19.0 | nM | 7.72 | Growth inhibition of human KM12 cells | 31077998 |
| K562 | IC50 | = | 51.4 | nM | 7.29 | Growth inhibition of human K562 cells | 31077998 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 52.7 | nM | 7.28 | Inhibition of ABL-1 (unknown origin) | 32898763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31077998 | 10.1016/j.ejmech.2019.04.053 | KM12 | 1 |
| 31077998 | 10.1016/j.ejmech.2019.04.053 | BDNF/NT-3 growth factors receptor | 1 |
| 31077998 | 10.1016/j.ejmech.2019.04.053 | High affinity nerve growth factor receptor | 1 |
| 31077998 | 10.1016/j.ejmech.2019.04.053 | K562 | 1 |
| 32898763 | 10.1016/j.ejmech.2020.112762 | K562 | 1 |
| 32898763 | 10.1016/j.ejmech.2020.112762 | KM12 | 1 |
| 32898763 | 10.1016/j.ejmech.2020.112762 | Angiopoietin-1 receptor | 1 |
| 32898763 | 10.1016/j.ejmech.2020.112762 | High affinity nerve growth factor receptor | 1 |
| 32898763 | 10.1016/j.ejmech.2020.112762 | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine