Compound Detail
CHEMBL5174511
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O=C1NCC(Cn2cc(CN(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)nn2)O1
Basic Information
| ChEMBL ID | CHEMBL5174511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLXSFXMARKPVQQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
3.03
ALogP
8
HBA
2
HBD
135.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 2 CHEMBL5932 | IC50 | 4.62 | 4.62 | 23900.0 | 1 |
| LIM domain kinase 1 CHEMBL3836 | IC50 | 4.45 | 4.45 | 35800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LIM domain kinase 2 | IC50 | = | 23900.0 | nM | 4.62 | Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origi... | 36136092 |
| LIM domain kinase 1 | IC50 | = | 35800.0 | nM | 4.45 | Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origi... | 36136092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36136092 | 10.1021/acs.jmedchem.2c01106 | LIM domain kinase 1 | 2 |
| 36136092 | 10.1021/acs.jmedchem.2c01106 | LIM domain kinase 2 | 2 |
Data from ChEMBL 36 via Core Engine