Compound Detail
CHEMBL4849848
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Cc1cc(C)cc(-c2cncc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)c2N2CCC(N)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL4849848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQKXXCSUAYGIFF-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
5.86
ALogP
4
HBA
2
HBD
70.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.85
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 2 CHEMBL1804 | EC50 | 10.85 | 10.85 | 0.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 2 | EC50 | = | 0.014 | nM | 10.85 | Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition... | 34626901 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV ... | 34626901 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34626901 | 10.1016/j.bmc.2021.116424 | Somatostatin receptor type 2 | 1 |
| 34626901 | 10.1016/j.bmc.2021.116424 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34626901 | 10.1016/j.bmc.2021.116424 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine