Compound Detail
CHEMBL3798142
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CN(C)C(=O)Oc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL3798142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIALFTYNTCYIML-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
3.44
ALogP
7
HBA
2
HBD
106.7
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 2 CHEMBL5932 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| LIM domain kinase 1 CHEMBL3836 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LIM domain kinase 2 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human LIMK2 using cofilin as substrate preincubated for 20 mins fo... | - |
| LIM domain kinase 1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human LIMK1 using cofilin as substrate preincubated for 20 mins fo... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00473J | ADMET | 2 |
| - | 10.1039/C5MD00473J | LIM domain kinase 2 | 1 |
| - | 10.1039/C5MD00473J | LIM domain kinase 1 | 1 |
| - | 10.1039/C5MD00473J | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine