Compound Detail
CHEMBL5950918
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CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL5950918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNQHMSWBIGYWSY-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
607.7
MW (Da)
6.78
ALogP
6
HBA
2
HBD
77.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Nuclear receptor subfamily 2 group C member 2 CHEMBL5716 | IC50 | 8.13 | 6.61 | 7.4 | 2 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.64 | 7.64 | 22.9 | 2 |
| Hexokinase-4 CHEMBL3820 | IC50 | 5.09 | 5.09 | 8210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 2 group C member 2 | IC50 | = | 7.4 | nM | 8.13 | Inhibition Assay: The in vitro activity of the compounds described herein in inh... | - |
| Tyrosine-protein kinase HCK | IC50 | = | 7.4 | nM | 8.13 | In Vitro Activity Assay: The in vitro activity of the compounds described herein... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 22.9 | nM | 7.64 | Inhibition Assay: The in vitro activity of the compounds described herein in inh... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 22.9 | nM | 7.64 | In Vitro Activity Assay: The in vitro activity of the compounds described herein... | - |
| Hexokinase-4 | IC50 | = | 8210.0 | nM | 5.09 | Inhibition Assay: The in vitro activity of the compounds described herein in inh... | - |
| Nuclear receptor subfamily 2 group C member 2 | IC50 | = | 8210.0 | nM | 5.09 | In Vitro Activity Assay: The in vitro activity of the compounds described herein... | - |
Data from ChEMBL 36 via Core Engine