Compound Detail
CHEMBL3670094
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CN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3670094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQQGYKZCGFDOOC-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
611.7
MW (Da)
3.91
ALogP
9
HBA
2
HBD
98.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Ki 1 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.7 | 8.125 | 2.0 | 4 |
| Tyrosine-protein kinase BTK CHEMBL3259478 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 37.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 10.1 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 52.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | Ki | = | 0.35 | nM | 9.46 | Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 re... | 29457982 |
| Tyrosine-protein kinase BTK | IC50 | = | 2.0 | nM | 8.7 | Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 2.0 | nM | 8.7 | Inhibition of recombinant human full length His-tagged BTK expressed in baculovi... | 28626519 |
| Tyrosine-protein kinase BTK | IC50 | = | 22.0 | nM | 7.66 | Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocy... | 28626519 |
| Tyrosine-protein kinase BTK | IC50 | = | 27.6 | nM | 7.56 | Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppres... | 29457982 |
| Tyrosine-protein kinase BTK | IC50 | = | 29.0 | nM | 7.54 | 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 |
| 29457982 | 10.1021/acs.jmedchem.7b01712 | Tyrosine-protein kinase BTK | 2 |
| 28626519 | 10.1021/acsmedchemlett.7b00103 | Rattus norvegicus | 2 |
| 29457982 | 10.1021/acs.jmedchem.7b01712 | No relevant target | 1 |
| 29457982 | 10.1021/acs.jmedchem.7b01712 | Liver | 1 |
| 28626519 | 10.1021/acsmedchemlett.7b00103 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine