Compound Detail
CHEMBL2087875
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c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL2087875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJLXSIPWULUCRJ-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
517.7
MW (Da)
5.98
ALogP
7
HBA
2
HBD
66.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.52
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Activated CDC42 kinase 1 CHEMBL4599 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Activated CDC42 kinase 1 CHEMBL2079848 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | Ki | 6.86 | 6.86 | 138.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 6.42 | 6.42 | 380.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 113.33 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Activated CDC42 kinase 1 | Ki | = | 0.3 | nM | 9.52 | Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 ... | 22929232 |
| Tyrosine-protein kinase JAK3 | Ki | = | 6.5 | nM | 8.19 | Inhibition of JAK3 | 22929232 |
| Activated CDC42 kinase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability afte... | 22929232 |
| Activated CDC42 kinase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of ACK1 (unknown origin) by cellular mechanistic assay | 23317569 |
| Tyrosine-protein kinase Lck | Ki | = | 138.0 | nM | 6.86 | Inhibition of LCK | 22929232 |
| Angiopoietin-1 receptor | Ki | = | 200.0 | nM | 6.7 | Inhibition of TIE2 | 22929232 |
| Vascular endothelial growth factor receptor 2 | Ki | = | 380.0 | nM | 6.42 | Inhibition of KDR | 22929232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22929232 | 10.1016/j.bmcl.2012.08.020 | Rattus norvegicus | 3 |
| 22929232 | 10.1016/j.bmcl.2012.08.020 | Activated CDC42 kinase 1 | 2 |
| 22929232 | 10.1016/j.bmcl.2012.08.020 | Tyrosine-protein kinase Lck | 1 |
| 22929232 | 10.1016/j.bmcl.2012.08.020 | Tyrosine-protein kinase JAK3 | 1 |
| 22929232 | 10.1016/j.bmcl.2012.08.020 | Vascular endothelial growth factor receptor 2 | 1 |
| 22929232 | 10.1016/j.bmcl.2012.08.020 | Angiopoietin-1 receptor | 1 |
| 23317569 | 10.1016/j.bmcl.2012.12.042 | Activated CDC42 kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine