Compound Detail
CHEMBL3347683
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3347683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYYKGCKVVURSQO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
19
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
3.87
ALogP
6
HBA
2
HBD
87.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 1 CHEMBL3836 | IC50 | 7.02 | 6.41 | 95.0 | 2 |
| LIM domain kinase 2 CHEMBL5932 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 165.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 27.0 | 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 | = | 95.0 | nM | 7.02 | Inhibition of LIMK1 (unknown origin) assessed as ADP formation using cofilin-2 p... | - |
| LIM domain kinase 2 | IC50 | = | 157.0 | nM | 6.8 | Inhibition of LIMK2 (unknown origin) | - |
| LIM domain kinase 1 | IC50 | = | 1600.0 | nM | 5.8 | 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 | LIM domain kinase 2 | 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