Compound Detail
CHEMBL3407526
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Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)c(F)c3)c12
Basic Information
| ChEMBL ID | CHEMBL3407526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQNWXGYUSGVYME-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
8
PK Parameters
11
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
4.85
ALogP
4
HBA
4
HBD
111.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 1 CHEMBL3836 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 6.11 | 6.11 | 781.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 5.62 | 5.62 | 2390.0 | 1 |
| LIM domain kinase 1 CHEMBL3407314 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2455.7 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.1 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5100.0 | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.45 | hr | Homo sapiens |
| T1/2 | 0.9167 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| Vd | 0.7 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LIM domain kinase 1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP | 25621531 |
| Rho-associated protein kinase 2 | IC50 | = | 781.0 | nM | 6.11 | Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substra... | 25621531 |
| Rho-associated protein kinase 1 | IC50 | = | 2390.0 | nM | 5.62 | Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substra... | 25621531 |
| LIM domain kinase 1 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of Limk1 in rat A7r5 cells assessed as reduction in cofilin phosphory... | 25621531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25621531 | 10.1021/jm501680m | Rattus norvegicus | 6 |
| 25621531 | 10.1021/jm501680m | LIM domain kinase 1 | 2 |
| 25621531 | 10.1021/jm501680m | Liver microsome | 2 |
| 25621531 | 10.1021/jm501680m | Rho-associated protein kinase 2 | 1 |
| 25621531 | 10.1021/jm501680m | Unchecked | 1 |
| 25621531 | 10.1021/jm501680m | Rho-associated protein kinase 1 | 1 |
| 25621531 | 10.1021/jm501680m | Mitogen-activated protein kinase 10 | 1 |
| 25621531 | 10.1021/jm501680m | Cytochrome P450 1A2 | 1 |
| 25621531 | 10.1021/jm501680m | Cytochrome P450 2C9 | 1 |
| 25621531 | 10.1021/jm501680m | Cytochrome P450 2D6 | 1 |
| 25621531 | 10.1021/jm501680m | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine