Compound Detail
CHEMBL5994443
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CCN1CCN(c2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL5994443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAEHLZHGEOJDKT-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
6.78
ALogP
6
HBA
2
HBD
77.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 6.93 | 6.93 | 117.0 | 1 |
| Nuclear receptor subfamily 2 group C member 2 CHEMBL5716 | IC50 | 6.93 | 6.93 | 117.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 5.41 | 5.41 | 3910.0 | 2 |
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 | = | 117.0 | nM | 6.93 | Inhibition Assay: The in vitro activity of the compounds described herein in inh... | - |
| Tyrosine-protein kinase HCK | IC50 | = | 117.0 | nM | 6.93 | In Vitro Activity Assay: The in vitro activity of the compounds described herein... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 3910.0 | nM | 5.41 | Inhibition Assay: The in vitro activity of the compounds described herein in inh... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 3910.0 | nM | 5.41 | In Vitro Activity Assay: The in vitro activity of the compounds described herein... | - |
Data from ChEMBL 36 via Core Engine