Compound Detail
CHEMBL4543505
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Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1N1Cc2ccc(F)cc2C1=O
Basic Information
| ChEMBL ID | CHEMBL4543505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVJGEJVGPIRMKO-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
5.92
ALogP
3
HBA
3
HBD
99.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.7 | 8.01 | 2.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 20810.37 | ng.hr.mL-1 | Mus musculus |
| Cmax | 4410.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.0 | nM | 8.7 | Inhibition of His-tagged full length human recombinant BTK expressed in baculovi... | 27531604 |
| Tyrosine-protein kinase BTK | IC50 | = | 48.0 | nM | 7.32 | Inhibition of BTK in human RamosB cells assessed as suppression of BCR/anti-IgM ... | 27531604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27531604 | 10.1021/acs.jmedchem.6b00722 | ADMET | 3 |
| 27531604 | 10.1021/acs.jmedchem.6b00722 | Tyrosine-protein kinase BTK | 2 |
| 27531604 | 10.1021/acs.jmedchem.6b00722 | Unchecked | 1 |
| 27531604 | 10.1021/acs.jmedchem.6b00722 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine