Compound Detail
CHEMBL5091956
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CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL5091956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFJBREDEMVGORP-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
4.79
ALogP
7
HBA
3
HBD
133.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.28 | 9.1475 | 0.5 | 4 |
| OCI-Ly10 CHEMBL4483285 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.52 | nM | 9.28 | Inhibition Activity Assay: The kinase activity was measured using QuickScout Scr... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.54 | nM | 9.27 | Inhibition of human BTK-A using phosphorylated substrate in presence of ATP by m... | 34529443 |
| Tyrosine-protein kinase BTK | IC50 | = | 0.95 | nM | 9.02 | Inhibition of human BTK C481S mutant using phosphorylated substrate in presence ... | 34529443 |
| Tyrosine-protein kinase BTK | IC50 | = | 0.95 | nM | 9.02 | Inhibitory Activity Assay: The kinase activity was measured using QuickScout Scr... | - |
| OCI-Ly10 | IC50 | = | 4.0 | nM | 8.4 | Antiproliferative activity against human OCILY10 cells assessed as reduction in ... | 34529443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34529443 | 10.1021/acs.jmedchem.1c01279 | Tyrosine-protein kinase BTK | 2 |
| 34529443 | 10.1021/acs.jmedchem.1c01279 | OCI-Ly10 | 1 |
Data from ChEMBL 36 via Core Engine