Compound Detail
CHEMBL3670095
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Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
Basic Information
| ChEMBL ID | CHEMBL3670095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMLXXBAEHGHZRO-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
653.8
MW (Da)
3.68
ALogP
10
HBA
2
HBD
108.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.41
Ki 1 meas. best 9.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 9.16 | 9.16 | 0.7 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.41 | 7.9275 | 3.9 | 4 |
| Tyrosine-protein kinase BTK CHEMBL3259478 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.3 | mL.min-1.kg-1 | Homo sapiens |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | Ki | = | 0.69 | nM | 9.16 | Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 re... | 29457982 |
| Tyrosine-protein kinase BTK | IC50 | = | 3.9 | nM | 8.41 | Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase... | - |
| 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 | = | 10.0 | nM | 8.0 | Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocy... | 28626519 |
| Tyrosine-protein kinase BTK | IC50 | = | 35.0 | nM | 7.46 | Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood as... | 28626519 |
| Tyrosine-protein kinase BTK | IC50 | = | 36.5 | nM | 7.44 | Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppres... | 29457982 |
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 |
| 29457982 | 10.1021/acs.jmedchem.7b01712 | No relevant target | 2 |
| 28626519 | 10.1021/acsmedchemlett.7b00103 | Rattus norvegicus | 2 |
| 29457982 | 10.1021/acs.jmedchem.7b01712 | Liver | 1 |
| 28626519 | 10.1021/acsmedchemlett.7b00103 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine