Compound Detail
CHEMBL3670139
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Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
Basic Information
| ChEMBL ID | CHEMBL3670139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOVUFAWLHUGLLC-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
666.9
MW (Da)
4.59
ALogP
10
HBA
2
HBD
103.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.4 | 7.6067 | 4.0 | 3 |
| Tyrosine-protein kinase BTK CHEMBL3259478 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.8 | mL.min-1.kg-1 | Homo sapiens |
| CL | 10.0 | 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 | = | 4.0 | nM | 8.4 | Inhibition of recombinant human full length His-tagged BTK expressed in baculovi... | 28626519 |
| Tyrosine-protein kinase BTK | IC50 | = | 6.0 | nM | 8.22 | Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocy... | 28626519 |
| Tyrosine-protein kinase BTK | IC50 | = | 43.0 | nM | 7.37 | Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 89.0 | nM | 7.05 | Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood as... | 28626519 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28626519 | 10.1021/acsmedchemlett.7b00103 | Tyrosine-protein kinase BTK | 3 |
| 28626519 | 10.1021/acsmedchemlett.7b00103 | ADMET | 3 |
| 28626519 | 10.1021/acsmedchemlett.7b00103 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine