Compound Detail
CHEMBL4450082
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C=CC(=O)N(C)CC/C=C/c1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2)c1C
Basic Information
| ChEMBL ID | CHEMBL4450082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHUDINRYRMHHLR-FNORWQNLSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
5.35
ALogP
5
HBA
2
HBD
101.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.74 | 7.7367 | 1.8 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 815.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.8 | nM | 8.74 | Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMN... | 32083858 |
| Tyrosine-protein kinase BTK | IC50 | = | 15.0 | nM | 7.82 | Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhi... | 32083858 |
| Tyrosine-protein kinase BTK | IC50 | = | 223.0 | nM | 6.65 | Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimula... | 32083858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32083858 | 10.1021/acs.jmedchem.9b01916 | Tyrosine-protein kinase BTK | 3 |
| 32083858 | 10.1021/acs.jmedchem.9b01916 | Rattus norvegicus | 3 |
| 32083858 | 10.1021/acs.jmedchem.9b01916 | ADMET | 1 |
| 32083858 | 10.1021/acs.jmedchem.9b01916 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine