Compound Detail
CHEMBL270444
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CCN(CC)CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL270444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKOLTBBFTJODIG-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
653.8
MW (Da)
6.52
ALogP
7
HBA
2
HBD
99.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 6.45 | 6.33 | 359.0 | 2 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 6.43 | 6.385 | 368.0 | 2 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 5.13 | 5.115 | 7400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-beta serine/threonine-protein kinase | IC50 | = | 359.0 | nM | 6.45 | Inhibition of Akt2 | 18054229 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 368.0 | nM | 6.43 | Inhibition of Akt1 by cell-based IPKA assay | 18054229 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 458.0 | nM | 6.34 | Inhibition of Akt1 | 18054229 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 617.0 | nM | 6.21 | Inhibition of Akt2 by cell-based IPKA assay | 18054229 |
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of Akt3 | 18054229 |
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of Akt3 by cell-based IPKA assay | 18054229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18054229 | 10.1016/j.bmcl.2007.11.015 | Unchecked | 2 |
| 18054229 | 10.1016/j.bmcl.2007.11.015 | RAC-alpha serine/threonine-protein kinase | 2 |
| 18054229 | 10.1016/j.bmcl.2007.11.015 | RAC-beta serine/threonine-protein kinase | 2 |
| 18054229 | 10.1016/j.bmcl.2007.11.015 | RAC-gamma serine/threonine-protein kinase | 2 |
| 18054229 | 10.1016/j.bmcl.2007.11.015 | Serine/threonine-protein kinase Sgk1 | 1 |
| 18054229 | 10.1016/j.bmcl.2007.11.015 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine