Compound Detail
CHEMBL3891391
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Cc1c(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL3891391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTSQWDSWQXKZRY-QGZVFWFLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
4.26
ALogP
6
HBA
3
HBD
123.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.96 | 7.34 | 11.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 11.0 | nM | 7.96 | Inhibition of full length recombinant human His-tagged BTK expressed in baculovi... | 27583770 |
| Tyrosine-protein kinase BTK | IC50 | = | 190.0 | nM | 6.72 | Inhibition of BTK in human Ramos-B cells assessed as suppression of BCR/anti-IgG... | 27583770 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27583770 | 10.1021/acs.jmedchem.6b01088 | Tyrosine-protein kinase BTK | 3 |
| 27583770 | 10.1021/acs.jmedchem.6b01088 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine