Compound Detail
CHEMBL2023842
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N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCCCN1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2023842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJVDVWLKPCDPAA-UJTUJTOWSA-N |
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
986.3
MW (Da)
0.54
ALogP
12
HBA
12
HBD
362.8
PSA (Ų)
0.03
QED
3
Ro5 Violations
34
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.2
Kd 8 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.6 | 7.34 | 25.0 | 2 |
| Rho-associated protein kinase 2 CHEMBL2973 | Kd | 7.57 | 7.46 | 27.0 | 2 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 6.2 | 5.685 | 631.0 | 2 |
| cGMP-dependent protein kinase 1 CHEMBL4273 | Kd | 6.2 | 6.2 | 630.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.16 | 5.14 | 691.8 | 2 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | Kd | 6.07 | 6.07 | 860.0 | 1 |
| Ribosomal protein S6 kinase alpha-5 CHEMBL4237 | Kd | 5.8 | 5.8 | 1600.0 | 1 |
| cGMP-dependent protein kinase 1 CHEMBL4273 | IC50 | 5.73 | 5.73 | 1862.1 | 1 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 5.48 | 5.48 | 3311.3 | 1 |
| Ribosomal protein S6 kinase alpha-5 CHEMBL4237 | IC50 | 5.34 | 5.34 | 4570.9 | 1 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | Kd | 5.15 | 5.15 | 7100.0 | 1 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 5.04 | 5.04 | 9120.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22521647 | 10.1016/j.bmcl.2012.03.101 | Unchecked | 13 |
| 22521647 | 10.1016/j.bmcl.2012.03.101 | Rho-associated protein kinase 2 | 4 |
| 22521647 | 10.1016/j.bmcl.2012.03.101 | RAC-gamma serine/threonine-protein kinase | 2 |
| 22521647 | 10.1016/j.bmcl.2012.03.101 | Ribosomal protein S6 kinase alpha-5 | 2 |
| 22521647 | 10.1016/j.bmcl.2012.03.101 | Ribosomal protein S6 kinase beta-1 | 2 |
| 22521647 | 10.1016/j.bmcl.2012.03.101 | cGMP-dependent protein kinase 1 | 2 |
Data from ChEMBL 36 via Core Engine