Compound Detail
CHEMBL3410026
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Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(C(F)(F)F)c3)c12
Basic Information
| ChEMBL ID | CHEMBL3410026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGDRFWLBVSZDEI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
5.73
ALogP
4
HBA
4
HBD
111.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 1 CHEMBL3836 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 6.01 | 6.01 | 976.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LIM domain kinase 1 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP | 25621531 |
| Rho-associated protein kinase 2 | IC50 | = | 976.0 | nM | 6.01 | Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substra... | 25621531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25621531 | 10.1021/jm501680m | Rho-associated protein kinase 2 | 1 |
| 25621531 | 10.1021/jm501680m | LIM domain kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine