Compound Detail
CHEMBL447328
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c1ccc(-c2cc3c(ccn4cnnc34)nc2-c2ccc(CN3CCC(c4n[nH]c(-c5ccccn5)n4)CC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL447328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQWLALVPQNJOGT-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
6.17
ALogP
8
HBA
1
HBD
100.8
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 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.4 | 8.3667 | 4.0 | 3 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 8.0 | 7.7967 | 10.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human cloned Akt1 expressed in Drosophila S2 cells by HTRF assay | 19097777 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of Akt1 | 20166671 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Akt1 by cell based assay | 19097777 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human cloned Akt2 expressed in Drosophila S2 cells by HTRF assay | 19097777 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Akt2 | 20166671 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 41.0 | nM | 7.39 | Inhibition of Akt2 by cell based assay | 19097777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19097777 | 10.1016/j.bmcl.2008.12.017 | Mus musculus | 4 |
| 19097777 | 10.1016/j.bmcl.2008.12.017 | Blood | 2 |
| 19097777 | 10.1016/j.bmcl.2008.12.017 | Unchecked | 2 |
| 19097777 | 10.1016/j.bmcl.2008.12.017 | RAC-beta serine/threonine-protein kinase | 2 |
| 19097777 | 10.1016/j.bmcl.2008.12.017 | RAC-alpha serine/threonine-protein kinase | 2 |
| 19097777 | 10.1016/j.bmcl.2008.12.017 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19097777 | 10.1016/j.bmcl.2008.12.017 | Serine/threonine-protein kinase Sgk1 | 1 |
| 20166671 | 10.1021/jm901132v | RAC-alpha serine/threonine-protein kinase | 1 |
| 20166671 | 10.1021/jm901132v | RAC-beta serine/threonine-protein kinase | 1 |
| 20166671 | 10.1021/jm901132v | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine