Compound Detail
CHEMBL3410041
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Basic Information
| ChEMBL ID | CHEMBL3410041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUTKLNPFXCDBAP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
421.9
MW (Da)
4.62
ALogP
4
HBA
3
HBD
94.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 1 CHEMBL3836 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| LIM domain kinase 1 CHEMBL3407314 | IC50 | 6.43 | 6.43 | 372.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 4.95 | 4.95 | 11270.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 4.82 | 4.82 | 15050.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3667 | hr | Homo sapiens |
| T1/2 | 0.3333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LIM domain kinase 1 | IC50 | = | 67.0 | nM | 7.17 | Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP | 25621531 |
| LIM domain kinase 1 | IC50 | = | 372.0 | nM | 6.43 | Inhibition of Limk1 in rat A7r5 cells assessed as reduction in cofilin phosphory... | 25621531 |
| Rho-associated protein kinase 2 | IC50 | = | 11270.0 | nM | 4.95 | Inhibition of human ROCK2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substra... | 25621531 |
| Rho-associated protein kinase 1 | IC50 | = | 15050.0 | nM | 4.82 | Inhibition of human ROCK1 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK peptide substra... | 25621531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | 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