Compound Detail
CHEMBL5074640
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CN1CCN(C(=O)N2CC=C(c3cc4c(-c5cccc(-n6ccc7cc(C8CC8)cc(F)c7c6=O)c5CO)nc(N)nc4[nH]3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL5074640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJKMVJSOHIGIKI-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
648.7
MW (Da)
4.48
ALogP
8
HBA
3
HBD
136.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.41 | 9.27 | 0.4 | 4 |
| OCI-Ly10 CHEMBL4483285 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.39 | nM | 9.41 | Inhibition Activity Assay: The kinase activity was measured using QuickScout Scr... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.58 | nM | 9.24 | Inhibition of human BTK C481S mutant using phosphorylated substrate in presence ... | 34529443 |
| Tyrosine-protein kinase BTK | IC50 | = | 0.58 | nM | 9.24 | Inhibitory Activity Assay: The kinase activity was measured using QuickScout Scr... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.65 | nM | 9.19 | Inhibition of human BTK-A using phosphorylated substrate in presence of ATP by m... | 34529443 |
| OCI-Ly10 | IC50 | = | 6.0 | nM | 8.22 | 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