Compound Detail
CHEMBL2012582
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COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL2012582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWMCPJZTADUIFX-UHFFFAOYSA-N |
6
Targets
31
Activities
4
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
3.44
ALogP
9
HBA
1
HBD
97.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 22 meas. best 8.46
Kd 6 meas. best 7.18
EC50 2 meas. best 6.18
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 8.46 | 7.553 | 3.5 | 20 |
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | Kd | 7.18 | 7.0167 | 66.0 | 3 |
| Bromodomain testis-specific protein CHEMBL1795185 | Kd | 6.41 | 6.1133 | 390.0 | 3 |
| MM1.S CHEMBL4296471 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.18 | 6.13 | 660.0 | 2 |
| HEK-293T CHEMBL3706568 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.6 | mL.min-1.kg-1 | Mus musculus |
| F | 49.3 | % | Mus musculus |
| F | 49.3 | % | Mus musculus |
| T1/2 | 4.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22335897 | 10.1016/j.bmcl.2012.01.084 | Leucine-rich repeat serine/threonine-protein kinase 2 | 12 |
| 22863203 | 10.1016/j.bmcl.2012.06.104 | Leucine-rich repeat serine/threonine-protein kinase 2 | 6 |
| 25791676 | 10.1016/j.ejmech.2015.03.003 | Unchecked | 5 |
| 22335897 | 10.1016/j.bmcl.2012.01.084 | Mus musculus | 4 |
| 34710325 | 10.1021/acs.jmedchem.1c01096 | Serine/threonine-protein kinase PLK1 | 4 |
| 34710325 | 10.1021/acs.jmedchem.1c01096 | Bromodomain testis-specific protein | 4 |
| 34710325 | 10.1021/acs.jmedchem.1c01096 | Bromodomain-containing protein 4 | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 23066449 | 10.1021/ml300123a | Leucine-rich repeat serine/threonine-protein kinase 2 | 4 |
| 25219901 | 10.1016/j.bmcl.2014.08.049 | Leucine-rich repeat serine/threonine-protein kinase 2 | 3 |
| 23721803 | 10.1016/j.bmcl.2013.04.086 | Leucine-rich repeat serine/threonine-protein kinase 2 | 3 |
| 25791676 | 10.1016/j.ejmech.2015.03.003 | Leucine-rich repeat serine/threonine-protein kinase 2 | 2 |
| 37201428 | 10.1016/j.ejmech.2023.115475 | ADMET | 2 |
| 28688273 | 10.1016/j.ejmech.2017.06.060 | Leucine-rich repeat serine/threonine-protein kinase 2 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| 37201428 | 10.1016/j.ejmech.2023.115475 | Leucine-rich repeat serine/threonine-protein kinase 2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 25915084 | 10.1021/acs.jmedchem.5b00261 | Mus musculus | 1 |
| 25915084 | 10.1021/acs.jmedchem.5b00261 | Leucine-rich repeat serine/threonine-protein kinase 2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine