Compound Detail
CHEMBL2325733
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NC1(C(=O)NC(CS(N)(=O)=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL2325733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWLDWBJBHVPZRX-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
478.0
MW (Da)
1.05
ALogP
7
HBA
4
HBD
160.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.92 | 7.92 | 12.0 | 4 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.31 | 6.31 | 489.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as s... | 23394218 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 12.0 | nM | 7.92 | In Vitro AKT1 Kinase Assay: This assay detects inhibitors of AKT1 (PKBα) kinase ... | - |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 12.0 | nM | 7.92 | In Vitro Kinase Assay: For Echo dosing the solvent was 100% DMSO. A master plate... | - |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 12.0 | nM | 7.92 | In Vitro AKT1 Kinase Assay: Following addition of compound or control to the ass... | - |
| Rho-associated protein kinase 2 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as ... | 23394218 |
| Unchecked | IC50 | = | 489.0 | nM | 6.31 | Inhibition of Akt in human MDA-MB-468 cells assessed as inhibition of GSK3beta p... | 23394218 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23394218 | 10.1021/jm301762v | No relevant target | 2 |
| 23394218 | 10.1021/jm301762v | Unchecked | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 23394218 | 10.1021/jm301762v | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23394218 | 10.1021/jm301762v | Rho-associated protein kinase 2 | 1 |
| 23394218 | 10.1021/jm301762v | RAC-alpha serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine