Compound Detail
CHEMBL226745
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Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCNCC5)c4)c3)cc12
Basic Information
| ChEMBL ID | CHEMBL226745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONYHXSRUAIWPON-DEOSSOPVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
4.26
ALogP
6
HBA
3
HBD
98.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.6
IC50 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 6.8 | nM | 8.17 | Inhibition of human Akt1 | 17523610 |
| NON-PROTEIN TARGET | EC50 | = | 250.0 | nM | 6.6 | Cytotoxicity against human MIA PaCa cells by MTT assay | 17523610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17523610 | 10.1021/jm0701019 | RAC-alpha serine/threonine-protein kinase | 1 |
| 17523610 | 10.1021/jm0701019 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine