Compound Detail
CHEMBL522996
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Basic Information
| ChEMBL ID | CHEMBL522996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLQWEHDPSOGFQR-FJHWUWLYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
284.3
MW (Da)
1.47
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
EC50 3 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | EC50 | 6.92 | 6.6367 | 120.0 | 3 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 6.82 | 6.73 | 150.0 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | EC50 | = | 120.0 | nM | 6.92 | Cytotoxicity against human MDA-MB-231 cells overexpressing NADPH-cytochrome P450... | 24436995 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of AKT | 19309081 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of AKT1 (unknown origin) by high-throughput screen assay | 24321345 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 280.0 | nM | 6.55 | Inhibition of recombinant AKT1 (unknown origin) using serine/threonine 06 peptid... | 24321345 |
| MDA-MB-231 | EC50 | = | 314.0 | nM | 6.5 | Cytotoxicity against human MDA-MB-231 cells overexpressing DT-diaphorase after 5... | 24436995 |
| MDA-MB-231 | EC50 | = | 324.0 | nM | 6.49 | Cytotoxicity against wild-type human MDA-MB-231 cells after 5 days | 24436995 |
| NON-PROTEIN TARGET | IC50 | = | 480.0 | nM | 6.32 | Cytotoxicity against human MDA468 cells expressing AKT | 19309081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24436995 | 10.1016/j.bmc.2013.09.052 | MDA-MB-231 | 3 |
| 24321345 | 10.1016/j.bmcl.2013.11.020 | RAC-alpha serine/threonine-protein kinase | 2 |
| 19309081 | 10.1021/jm900075g | NON-PROTEIN TARGET | 1 |
| 19309081 | 10.1021/jm900075g | RAC-alpha serine/threonine-protein kinase | 1 |
| 24321345 | 10.1016/j.bmcl.2013.11.020 | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine