Compound Detail
CHEMBL4076543
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Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)c(=O)n(C)c1
Basic Information
| ChEMBL ID | CHEMBL4076543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWFBJMDDPDNCHB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
578.7
MW (Da)
6.13
ALogP
6
HBA
2
HBD
92.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 21.0 | nM | 7.68 | Inhibition of full length recombinant human N-terminal His tagged BKT expressed ... | 28315597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Tyrosine-protein kinase BTK | 7 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Pfeiffer | 4 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | U2932 | 4 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | PBMC | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Unchecked | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | SKM-1 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | NB-4 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | U-937 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | OCI-AML-3 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Ramos | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | MV4-11 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | SU-DHL-2 | 1 |
Data from ChEMBL 36 via Core Engine