Compound Detail
CHEMBL4096526
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CC1(C(=O)N[C@@H]2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
Basic Information
| ChEMBL ID | CHEMBL4096526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZDBEXIKODAUAJ-TZIWHRDSSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
593.6
MW (Da)
4.82
ALogP
8
HBA
3
HBD
136.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.26
IC50 1 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.97 | 7.97 | 10.7 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | EC50 | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 10.7 | nM | 7.97 | Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed... | 28720503 |
| Tyrosine-protein kinase BTK | EC50 | = | 55.0 | nM | 7.26 | Btk Enzyme Activity Assay A: Btk enzyme activity is measured using the IMAP (imm... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28720503 | 10.1016/j.bmcl.2017.03.040 | Tyrosine-protein kinase BTK | 2 |
| 28720503 | 10.1016/j.bmcl.2017.03.040 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine