Compound Detail
CHEMBL4095573
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CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL4095573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWUFJAABZPUKTF-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
5.81
ALogP
5
HBA
2
HBD
94.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.22 | 8.035 | 6.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3423.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1279.82 | nM | Rattus norvegicus |
| T1/2 | 8.9 | hr | Rattus norvegicus |
| Tmax | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 6.0 | nM | 8.22 | Inhibition of recombinant human His-tagged full length BTK expressed in baculovi... | 26169764 |
| Tyrosine-protein kinase BTK | IC50 | = | 14.0 | nM | 7.85 | Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-... | 26169764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26169764 | 10.1016/j.bmc.2015.06.023 | Rattus norvegicus | 5 |
| 26169764 | 10.1016/j.bmc.2015.06.023 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine