Compound Detail
CHEMBL3799326
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Cc1[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c2c1C
Basic Information
| ChEMBL ID | CHEMBL3799326 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOOROEDYUBEHOH-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
2.82
ALogP
7
HBA
3
HBD
129.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 2 CHEMBL5932 | IC50 | 8.85 | 8.85 | 1.4 | 2 |
| LIM domain kinase 1 CHEMBL3836 | IC50 | 7.66 | 7.6533 | 22.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LIM domain kinase 2 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of human LIMK2 using cofilin as substrate preincubated for 20 mins fo... | - |
| LIM domain kinase 2 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of LIMK2 (unknown origin) in presence of ATP at 200 uM | 29908439 |
| LIM domain kinase 1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human LIMK1 using cofilin as substrate preincubated for 20 mins fo... | - |
| LIM domain kinase 1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human recombinant LIMK1 in presence of ATP cofilin as substrate at... | 29908439 |
| LIM domain kinase 1 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of LIMK1 (unknown origin) | 29908439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29908439 | 10.1016/j.ejmech.2018.06.016 | LIM domain kinase 1 | 2 |
| - | 10.1039/C5MD00473J | LIM domain kinase 2 | 1 |
| - | 10.1039/C5MD00473J | LIM domain kinase 1 | 1 |
| - | 10.1039/C5MD00473J | Rho-associated protein kinase 2 | 1 |
| - | 10.1039/C5MD00473J | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
| 29908439 | 10.1016/j.ejmech.2018.06.016 | LIM domain kinase 2 | 1 |
| 29908439 | 10.1016/j.ejmech.2018.06.016 | Rho-associated protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine