Compound Detail
CHEMBL3347694
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Basic Information
| ChEMBL ID | CHEMBL3347694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHUBHFOPVAPFDR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
18
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
2.68
ALogP
7
HBA
2
HBD
110.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 1 CHEMBL3836 | IC50 | 7.09 | 6.47 | 81.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 68.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 6.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LIM domain kinase 1 | IC50 | = | 81.0 | nM | 7.09 | Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 p... | - |
| LIM domain kinase 1 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of LIMK1-catalyzed cofilin phosphorylation in human ZR-75-1 cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00138H | No relevant target | 3 |
| - | 10.1039/C1MD00138H | LIM domain kinase 1 | 2 |
| - | 10.1039/C1MD00138H | Cytochrome P450 2C19 | 2 |
| - | 10.1039/C1MD00138H | Cytochrome P450 2C9 | 1 |
| - | 10.1039/C1MD00138H | Liver | 1 |
| - | 10.1039/C1MD00138H | Liver microsome | 1 |
| - | 10.1039/C1MD00138H | Molecular identity unknown | 1 |
| - | 10.1039/C1MD00138H | Cytochrome P450 3A4 | 1 |
| - | 10.1039/C1MD00138H | Cytochrome P450 1A2 | 1 |
| - | 10.1039/C1MD00138H | Rho-associated protein kinase 2 | 1 |
| - | 10.1039/C1MD00138H | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| - | 10.1039/C1MD00138H | Tyrosine-protein kinase JAK1 | 1 |
| - | 10.1039/C1MD00138H | Tyrosine-protein kinase JAK2 | 1 |
| - | 10.1039/C1MD00138H | Tyrosine-protein kinase JAK3 | 1 |
| - | 10.1039/C1MD00138H | Tyrosine-protein kinase Lck | 1 |
| - | 10.1039/C1MD00138H | Proto-oncogene tyrosine-protein kinase Src | 1 |
| - | 10.1039/C1MD00138H | Serine/threonine-protein kinase PAK 4 | 1 |
| - | 10.1039/C1MD00138H | Serine/threonine-protein kinase PAK 1 | 1 |
Data from ChEMBL 36 via Core Engine