Compound Detail
CHEMBL180231
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O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL180231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEJWBQCBMLOKJQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
6.32
ALogP
6
HBA
2
HBD
95.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.07 | 7.07 | 85.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 85.0 | nM | 7.07 | Inhibitory concentration against human Protein kinase B, alpha | 15664853 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 85.0 | nM | 7.07 | Inhibition of Akt | 19497644 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 300.0 | nM | 6.52 | Inhibitory concentration against human Protein kinase B, Akt2 | 15664853 |
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 2400.0 | nM | 5.62 | Inhibitory concentration against human Protein kinase B, Akt3 | 15664853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664853 | 10.1016/j.bmcl.2004.11.011 | RAC-alpha serine/threonine-protein kinase | 1 |
| 15664853 | 10.1016/j.bmcl.2004.11.011 | RAC-beta serine/threonine-protein kinase | 1 |
| 15664853 | 10.1016/j.bmcl.2004.11.011 | RAC-gamma serine/threonine-protein kinase | 1 |
| 19497644 | 10.1016/j.ejmech.2009.04.050 | RAC-alpha serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine