Compound Detail
CHEMBL5202859
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CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3C(N)=O)C2=O)COc2cc(Cl)ccc21
Basic Information
| ChEMBL ID | CHEMBL5202859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIBQDIDFPAQGOU-SFHVURJKSA-N |
3
Targets
7
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.9
MW (Da)
2.11
ALogP
6
HBA
1
HBD
110.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 2 CHEMBL5932 | IC50 | 8.2 | 7.7767 | 6.3 | 3 |
| LIM domain kinase 1/2 CHEMBL3885599 | IC50 | 7.04 | 7.04 | 91.2 | 1 |
| LIM domain kinase 1 CHEMBL3836 | IC50 | 6.77 | 6.1233 | 169.8 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 23.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 0.0188 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LIM domain kinase 2 | IC50 | = | 6.31 | nM | 8.2 | Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated... | 36205722 |
| LIM domain kinase 2 | IC50 | = | 7.943 | nM | 8.1 | Inhibition of PAK mediated recombinant LIMK2 phosphorylation (347 to 659 residue... | 36205722 |
| LIM domain kinase 1/2 | IC50 | = | 91.2 | nM | 7.04 | Inhibition of LIMK1/LIMK2 in human SH-SY5Y cells assessed as effect on phospho c... | 36205722 |
| LIM domain kinase 2 | IC50 | = | 93.33 | nM | 7.03 | Inhibition of recombinant LIMK2(unknown origin) expressed in HEK293 cells using ... | 36205722 |
| LIM domain kinase 1 | IC50 | = | 169.82 | nM | 6.77 | Inhibition of recombinant LIMK1(unknown origin) expressed in HEK293 cells using ... | 36205722 |
| LIM domain kinase 1 | IC50 | = | 794.33 | nM | 6.1 | Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated... | 36205722 |
| LIM domain kinase 1 | IC50 | = | 3162.28 | nM | 5.5 | Inhibition of PAK mediated recombinant LIMK1 phosphorylation (330 to 637 residue... | 36205722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36205722 | 10.1021/acs.jmedchem.2c00751 | ADMET | 5 |
| 36205722 | 10.1021/acs.jmedchem.2c00751 | LIM domain kinase 1 | 3 |
| 36205722 | 10.1021/acs.jmedchem.2c00751 | LIM domain kinase 2 | 3 |
| 36205722 | 10.1021/acs.jmedchem.2c00751 | LIM domain kinase 1/2 | 1 |
| 36205722 | 10.1021/acs.jmedchem.2c00751 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine