Compound Detail
CHEMBL4080943
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CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCc6c(sc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4080943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEPMETRTTHUBSS-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
624.8
MW (Da)
4.82
ALogP
9
HBA
2
HBD
93.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
| Tyrosine-protein kinase BTK CHEMBL3259478 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.2 | mL.min-1.kg-1 | Homo sapiens |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 37.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 3.0 | nM | 8.52 | Inhibition of recombinant human full length His-tagged BTK expressed in baculovi... | 28626519 |
| Tyrosine-protein kinase BTK | IC50 | = | 3.0 | nM | 8.52 | Inhibition of BTK (unknown origin) | 37676858 |
| Tyrosine-protein kinase BTK | IC50 | = | 25.0 | nM | 7.6 | Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocy... | 28626519 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28626519 | 10.1021/acsmedchemlett.7b00103 | Tyrosine-protein kinase BTK | 2 |
| 28626519 | 10.1021/acsmedchemlett.7b00103 | Rattus norvegicus | 2 |
| 28626519 | 10.1021/acsmedchemlett.7b00103 | ADMET | 2 |
| 28626519 | 10.1021/acsmedchemlett.7b00103 | No relevant target | 1 |
| 37676858 | 10.1021/acs.jmedchem.3c01101 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine