Compound Detail
CHEMBL229917
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Basic Information
| ChEMBL ID | CHEMBL229917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUDFVJOMOPUVQE-KRWDZBQOSA-N |
3
Targets
3
Activities
2
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
410.9
MW (Da)
4.67
ALogP
4
HBA
2
HBD
76.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.57
IC50 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.57 | 6.57 | 270.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.22 | 5.22 | 6000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 945.02 | ng.hr.mL-1 | Mus musculus |
| F | 40.0 | % | Canis lupus familiaris |
| F | 84.0 | % | Mus musculus |
| F | 38.0 | % | Rattus norvegicus |
| T1/2 | 2.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 3.6 | nM | 8.44 | Inhibition of human Akt1 | 17523610 |
| NON-PROTEIN TARGET | EC50 | = | 270.0 | nM | 6.57 | Cytotoxicity against human MIA PaCa cells by MTT assay | 17523610 |
| Unchecked | EC50 | = | 6000.0 | nM | 5.22 | Hypotensive effect in dog femoral artery by femoral artery relaxation assay | 17523610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17523610 | 10.1021/jm0701019 | Unchecked | 15 |
| 17523610 | 10.1021/jm0701019 | Mus musculus | 3 |
| 17523610 | 10.1021/jm0701019 | RAC-alpha serine/threonine-protein kinase | 1 |
| 17523610 | 10.1021/jm0701019 | NON-PROTEIN TARGET | 1 |
| 17523610 | 10.1021/jm0701019 | ADMET | 1 |
| 17523610 | 10.1021/jm0701019 | Canis familiaris | 1 |
| 17523610 | 10.1021/jm0701019 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine