Compound Detail
CHEMBL4793026
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C=CC(=O)N(C)Cc1c[nH]c2ncnc(-c3cc(F)cc(NC(=O)c4ccc(C5CC5)cc4)c3C)c12
Basic Information
| ChEMBL ID | CHEMBL4793026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFLVDTFDRYUIFX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
5.35
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.58 | 6.74 | 26.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.308 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.7 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 26.0 | nM | 7.58 | Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYD... | 31620235 |
| Tyrosine-protein kinase BTK | IC50 | = | 1260.0 | nM | 5.9 | Inhibition of BTK in human whole blood assessed as reduction in polyclonal anti-... | 31620235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31620235 | 10.1021/acsmedchemlett.9b00317 | ADMET | 2 |
| 31620235 | 10.1021/acsmedchemlett.9b00317 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine