Compound Detail
CHEMBL4107402
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C=CC(=O)N1CCC([C@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
Basic Information
| ChEMBL ID | CHEMBL4107402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNOAOAWBMHREKO-JOCHJYFZSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
4.22
ALogP
6
HBA
2
HBD
102.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.48 | 8.7133 | 0.3 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.051 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.33 | nM | 9.48 | Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 2.0 | nM | 8.7 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 11.0 | nM | 7.96 | Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... | 31381333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31381333 | 10.1021/acs.jmedchem.9b00687 | Tyrosine-protein kinase BTK | 2 |
| 31381333 | 10.1021/acs.jmedchem.9b00687 | Epidermal growth factor receptor | 1 |
| 31381333 | 10.1021/acs.jmedchem.9b00687 | Rec1 | 1 |
| 31381333 | 10.1021/acs.jmedchem.9b00687 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine