Compound Detail
CHEMBL226744
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Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc5c(c4)OC(F)(F)C(F)(F)O5)c3)cc12
Basic Information
| ChEMBL ID | CHEMBL226744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGYHYTSMABCFHU-KRWDZBQOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.4
MW (Da)
4.84
ALogP
6
HBA
2
HBD
95.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.43
IC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human Akt1 | 17523610 |
| NON-PROTEIN TARGET | EC50 | = | 3700.0 | nM | 5.43 | 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