Compound Detail
CHEMBL3613607
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Cc1c[nH]c2ncnc(N3CCC(CN(C)C)(C(=O)Nc4cccc(C(=O)OC(C)C)c4)CC3)c12
Basic Information
| ChEMBL ID | CHEMBL3613607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMDIEKHQTFPTBH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
3.62
ALogP
7
HBA
2
HBD
103.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 2 CHEMBL5932 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| cAMP-dependent protein kinase (PKA) CHEMBL2094138 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| LIM domain kinase 1 CHEMBL3836 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LIM domain kinase 2 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of LIMK2 (unknown origin) by radiometric assay | 26233434 |
| cAMP-dependent protein kinase (PKA) | IC50 | = | 22.0 | nM | 7.66 | Inhibition of PKA (unknown origin) by radiometric assay | 26233434 |
| LIM domain kinase 1 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of LIMK1 (unknown origin) by radiometric assay | 26233434 |
| Rho-associated protein kinase 2 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of ROCK2 (unknown origin) by radiometric assay | 26233434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine