Compound Detail
CHEMBL4291517
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C[C@@H]1O[C@@H]2C[C@](O)([C@H]1O)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4
Basic Information
| ChEMBL ID | CHEMBL4291517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEPZGORZKOUWMU-WADAIWCGSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.18
ALogP
7
HBA
4
HBD
108.9
PSA (Ų)
0.29
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 6.68 | 6.345 | 210.0 | 2 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 5 CHEMBL5285 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to... | 36764122 |
| Rho-associated protein kinase 2 | IC50 | = | 970.0 | nM | 6.01 | Inhibition of ROCK2 (unknown origin) by HTRF assay | 29558119 |
| Protein kinase C alpha type | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of PKCalpha (unknown origin) by HTRF assay | 29558119 |
| Mitogen-activated protein kinase kinase kinase 5 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of ASK1 (unknown origin) by HTRF assay | 29558119 |
| PC-3 | IC50 | = | 39000.0 | nM | 4.41 | Cytotoxicity against human PC3 cells after 72 hrs by SRB assay | 29558119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33100009 | 10.1021/acs.jmedchem.0c01271 | Protein kinase C theta type | 2 |
| 29558119 | 10.1021/acs.jnatprod.7b01058 | PC-3 | 1 |
| 29558119 | 10.1021/acs.jnatprod.7b01058 | Protein kinase C alpha type | 1 |
| 29558119 | 10.1021/acs.jnatprod.7b01058 | Rho-associated protein kinase 2 | 1 |
| 29558119 | 10.1021/acs.jnatprod.7b01058 | Mitogen-activated protein kinase kinase kinase 5 | 1 |
| 36764122 | 10.1016/j.ejmech.2023.115181 | Rho-associated protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine