Compound Detail
CHEMBL4567605
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Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)cccc1N1Cc2ccccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL4567605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGFUCYYXBTYNNS-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
4.94
ALogP
4
HBA
2
HBD
102.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.3 | 7.46 | 5.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 167.29 | ng.hr.mL-1 | Mus musculus |
| Cmax | 178.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 5.0 | nM | 8.3 | Inhibition of His-tagged full length human recombinant BTK expressed in baculovi... | 27531604 |
| Tyrosine-protein kinase BTK | IC50 | = | 238.0 | nM | 6.62 | 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 | Tyrosine-protein kinase BTK | 2 |
| 27531604 | 10.1021/acs.jmedchem.6b00722 | ADMET | 2 |
| 27531604 | 10.1021/acs.jmedchem.6b00722 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine