Compound Detail
CHEMBL3800458
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CN(C)C1(C(=O)Nc2cccc(-c3cccnc3)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1
Basic Information
| ChEMBL ID | CHEMBL3800458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGNADDDFSLVLRJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
4.44
ALogP
6
HBA
2
HBD
90.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 2 CHEMBL5932 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LIM domain kinase 2 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human LIMK2 using cofilin as substrate preincubated for 20 mins fo... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00473J | LIM domain kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine