Compound Detail
CHEMBL5209441
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C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC3CCCC3)cc2C)C1
Basic Information
| ChEMBL ID | CHEMBL5209441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMJTYLDKILAIKM-QGZVFWFLSA-N |
1
Targets
5
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
4.91
ALogP
7
HBA
2
HBD
116.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.2
Ki 1 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.2 | 7.2 | 6.3 | 4 |
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 7.65 | 7.65 | 22.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.06667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 6.31 | nM | 8.2 | TBD: TBD | - |
| Tyrosine-protein kinase BTK | IC50 | = | 6.31 | nM | 8.2 | Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monit... | - |
| Tyrosine-protein kinase BTK | Ki | = | 22.2 | nM | 7.65 | Inhibition of full length N-terminal GST-tagged human BTK expressed in Sf21 cell... | 36314537 |
| Tyrosine-protein kinase BTK | IC50 | = | 631.0 | nM | 6.2 | TBD: TBD | - |
| Tyrosine-protein kinase BTK | IC50 | = | 631.0 | nM | 6.2 | Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monit... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36314537 | 10.1021/acs.jmedchem.2c01026 | Tyrosine-protein kinase BTK | 3 |
| 36314537 | 10.1021/acs.jmedchem.2c01026 | No relevant target | 2 |
| 36314537 | 10.1021/acs.jmedchem.2c01026 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine