Compound Detail
CHEMBL5175002
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Nc1nccn2c([C@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OCCO)c12
Basic Information
| ChEMBL ID | CHEMBL5175002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPFOHKVTBKUHDJ-HKUYNNGSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
595.6
MW (Da)
3.88
ALogP
9
HBA
3
HBD
148.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.1 | nM | 8.96 | Inhibition of BTK C481Y mutant (unknown origin) | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 1.1 | nM | 8.96 | Inhibition of BTK (unknown origin) | 35594541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35594541 | 10.1021/acs.jmedchem.2c00030 | Unchecked | 1 |
| 35594541 | 10.1021/acs.jmedchem.2c00030 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine