Compound Detail
CHEMBL4646882
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COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C
Basic Information
| ChEMBL ID | CHEMBL4646882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQUIUVSYHRHZHW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
4.19
ALogP
8
HBA
2
HBD
102.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase DCLK1 CHEMBL5683 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 6.48 | 6.48 | 331.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 5.62 | 5.62 | 2380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase DCLK1 | IC50 | = | 126.0 | nM | 6.9 | Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 resid... | 32530623 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 331.0 | nM | 6.48 | Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 r... | 32530623 |
| Bromodomain-containing protein 4 | IC50 | = | 2380.0 | nM | 5.62 | Inhibition of BRD4 bromodomain 1 (unknown origin) by AlphaScreen displacement as... | 32530623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32530623 | 10.1021/acs.jmedchem.0c00596 | Serine/threonine-protein kinase DCLK1 | 1 |
| 32530623 | 10.1021/acs.jmedchem.0c00596 | Leucine-rich repeat serine/threonine-protein kinase 2 | 1 |
| 32530623 | 10.1021/acs.jmedchem.0c00596 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine