Compound Detail
CHEMBL597211
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Basic Information
| ChEMBL ID | CHEMBL597211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNNUMARRAFQOGY-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
3.80
ALogP
4
HBA
2
HBD
70.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.24 | 8.145 | 5.7 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.31 | L/hr | Mus musculus |
| F | 1.0 | % | Mus musculus |
| T1/2 | 0.79 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 5.7 | nM | 8.24 | Antiproliferative activity against human U87MG cells after 96 hrs by SRB assay | 20151677 |
| NON-PROTEIN TARGET | IC50 | = | 8.9 | nM | 8.05 | Antiproliferative activity against human PC3M cells after 96 hrs by SRB assay | 20151677 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 27.0 | nM | 7.57 | Inhibition of PKBbeta by radiometric filter binding assay | 20151677 |
| Cytochrome P450 2C9 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of CYP2C9 in human microsomal preparation | 20151677 |
| Rho-associated protein kinase 2 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition Assay: In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is ... | - |
| Unchecked | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of PKA by radiometric filter binding assay | 20151677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20151677 | 10.1021/jm901788j | Mus musculus | 4 |
| 20151677 | 10.1021/jm901788j | Unchecked | 3 |
| 20151677 | 10.1021/jm901788j | RAC-alpha serine/threonine-protein kinase | 2 |
| 20151677 | 10.1021/jm901788j | NON-PROTEIN TARGET | 2 |
| 20151677 | 10.1021/jm901788j | Ribosomal protein S6 kinase beta-1 | 1 |
| 20151677 | 10.1021/jm901788j | RAC-beta serine/threonine-protein kinase | 1 |
| 20151677 | 10.1021/jm901788j | Tyrosine-protein kinase JAK3 | 1 |
| 20151677 | 10.1021/jm901788j | Insulin-like growth factor 1 receptor | 1 |
| 20151677 | 10.1021/jm901788j | Glycogen synthase kinase-3 beta | 1 |
| 20151677 | 10.1021/jm901788j | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 20151677 | 10.1021/jm901788j | Fibroblast growth factor receptor 1 | 1 |
| 20151677 | 10.1021/jm901788j | Epidermal growth factor receptor | 1 |
| 20151677 | 10.1021/jm901788j | Casein kinase II subunit alpha | 1 |
| 20151677 | 10.1021/jm901788j | Serine/threonine-protein kinase Chk2 | 1 |
| 20151677 | 10.1021/jm901788j | Serine/threonine-protein kinase Chk1 | 1 |
| 20151677 | 10.1021/jm901788j | Cyclin-dependent kinase 2/cyclin A | 1 |
| 20151677 | 10.1021/jm901788j | Cytochrome P450 2C9 | 1 |
| 20151677 | 10.1021/jm901788j | Cytochrome P450 2C19 | 1 |
| 20151677 | 10.1021/jm901788j | Cytochrome P450 3A4 | 1 |
| 20151677 | 10.1021/jm901788j | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine