Compound Detail
CHEMBL271091
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O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3-c3ccccc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL271091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYLSJFOFBQNZSU-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
5.62
ALogP
8
HBA
2
HBD
121.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.2 | 7.2 | 63.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.19 | 7.19 | 65.0 | 2 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 5.91 | 5.91 | 1228.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 63.0 | nM | 7.2 | Inhibitory concentration against human Protein kinase B, alpha | 15664853 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 63.0 | nM | 7.2 | Inhibition of Akt1 | 18054229 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 65.0 | nM | 7.19 | Inhibitory concentration against human Protein kinase B, Akt2 | 15664853 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 65.0 | nM | 7.19 | Inhibition of Akt2 | 18054229 |
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 1228.0 | nM | 5.91 | Inhibitory concentration against human Protein kinase B, Akt3 | 15664853 |
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 1228.0 | nM | 5.91 | Inhibition of Akt3 | 18054229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18054229 | 10.1016/j.bmcl.2007.11.015 | Unchecked | 2 |
| 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 |
| 18054229 | 10.1016/j.bmcl.2007.11.015 | RAC-alpha serine/threonine-protein kinase | 1 |
| 18054229 | 10.1016/j.bmcl.2007.11.015 | RAC-beta serine/threonine-protein kinase | 1 |
| 18054229 | 10.1016/j.bmcl.2007.11.015 | RAC-gamma serine/threonine-protein kinase | 1 |
| 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