Compound Detail
CHEMBL2070613
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CCC(CC)Oc1cc(C)c(-c2cc(-c3cnc(NC(=O)NC)s3)nc(-c3cnccn3)n2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL2070613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYXLLTGGHCFCFK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
5.66
ALogP
8
HBA
2
HBD
114.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LIM domain kinase 1 CHEMBL3836 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| LIM domain kinase 2 CHEMBL5932 | IC50 | 6.76 | 6.76 | 173.0 | 1 |
| Dual specificity testis-specific protein kinase 2 CHEMBL2069163 | IC50 | 6.38 | 6.38 | 415.0 | 1 |
| Dual specificity testis-specific protein kinase 1 CHEMBL5604 | IC50 | 5.66 | 5.66 | 2198.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LIM domain kinase 1 | IC50 | = | 66.0 | nM | 7.18 | Inhibition of LIMK1 | 22902653 |
| LIM domain kinase 2 | IC50 | = | 173.0 | nM | 6.76 | Inhibition of LIMK2 | 22902653 |
| Dual specificity testis-specific protein kinase 2 | IC50 | = | 415.0 | nM | 6.38 | Inhibition of TESK2 | 22902653 |
| Dual specificity testis-specific protein kinase 1 | IC50 | = | 2198.0 | nM | 5.66 | Inhibition of TESK1 | 22902653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22902653 | 10.1016/j.bmcl.2012.07.002 | LIM domain kinase 1 | 1 |
| 22902653 | 10.1016/j.bmcl.2012.07.002 | LIM domain kinase 2 | 1 |
| 22902653 | 10.1016/j.bmcl.2012.07.002 | Dual specificity testis-specific protein kinase 1 | 1 |
| 22902653 | 10.1016/j.bmcl.2012.07.002 | Dual specificity testis-specific protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine