Compound Detail
CHEMBL4593663
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C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)CC1
Basic Information
| ChEMBL ID | CHEMBL4593663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDMFPYJIPPNZEM-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
6.00
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.05 | 8.5333 | 0.9 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 300.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.66 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.408 | 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 | = | 0.9 | nM | 9.05 | Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMN... | 32083858 |
| Tyrosine-protein kinase BTK | IC50 | = | 0.9 | nM | 9.05 | Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYD... | 31620235 |
| Tyrosine-protein kinase BTK | IC50 | = | 32.0 | nM | 7.5 | 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 | 3 |
| 31620235 | 10.1021/acsmedchemlett.9b00317 | Unchecked | 2 |
| 31620235 | 10.1021/acsmedchemlett.9b00317 | Tyrosine-protein kinase BTK | 2 |
| 32083858 | 10.1021/acs.jmedchem.9b01916 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine