Compound Detail
CHEMBL4096669
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C[C@H]1CO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
Basic Information
| ChEMBL ID | CHEMBL4096669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKHAXSXYHDRPQO-VBKZILBWSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
583.5
MW (Da)
4.48
ALogP
8
HBA
2
HBD
127.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.4 | 8.84 | 0.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 40.0 | % | Rattus norvegicus |
| F | 88.0 | % | Canis lupus familiaris |
| T1/2 | 3.9 | hr | Rattus norvegicus |
| T1/2 | 8.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.4 | nM | 9.4 | Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed... | 28720503 |
| Tyrosine-protein kinase BTK | IC50 | = | 5.3 | nM | 8.28 | Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1be... | 28720503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28720503 | 10.1016/j.bmcl.2017.03.040 | Rattus norvegicus | 3 |
| 28720503 | 10.1016/j.bmcl.2017.03.040 | Canis familiaris | 3 |
| 28720503 | 10.1016/j.bmcl.2017.03.040 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine