Compound Detail
CHEMBL3613623
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COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]c(C)c(C)c34)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL3613623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKAKGPYRNHXPDK-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
3.15
ALogP
7
HBA
2
HBD
103.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 2 CHEMBL5932 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| LIM domain kinase 1 CHEMBL3836 | IC50 | 7.58 | 7.58 | 26.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LIM domain kinase 2 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of LIMK2 (unknown origin) by radiometric assay | 26233434 |
| LIM domain kinase 1 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of LIMK1 (unknown origin) by radiometric assay | 26233434 |
| LIM domain kinase 1 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human recombinant LIMK1 in presence of ATP cofilin as substrate at... | 29908439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26233434 | 10.1016/j.bmcl.2015.07.009 | Unchecked | 2 |
| 26233434 | 10.1016/j.bmcl.2015.07.009 | LIM domain kinase 1 | 1 |
| 26233434 | 10.1016/j.bmcl.2015.07.009 | LIM domain kinase 2 | 1 |
| 26233434 | 10.1016/j.bmcl.2015.07.009 | Rho-associated protein kinase 2 | 1 |
| 26233434 | 10.1016/j.bmcl.2015.07.009 | cAMP-dependent protein kinase (PKA) | 1 |
| 26233434 | 10.1016/j.bmcl.2015.07.009 | RAC-alpha serine/threonine-protein kinase | 1 |
| 29908439 | 10.1016/j.ejmech.2018.06.016 | LIM domain kinase 1 | 1 |
| 29908439 | 10.1016/j.ejmech.2018.06.016 | Rho-associated protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine