Compound Detail
CHEMBL4216395
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CC(=O)N[C@@H]1C[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4216395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOGRCYLUNKUCSL-PAFZLBRNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
3.85
ALogP
5
HBA
4
HBD
108.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.49 | 4.49 | 32400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.45 | 4.45 | 35200.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.39 | 4.39 | 41100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to... | 36764122 |
| K562 | IC50 | = | 32400.0 | nM | 4.49 | Cytotoxicity against human K562 cells assessed as decrease in cell viability aft... | 30106291 |
| Unchecked | IC50 | = | 35200.0 | nM | 4.45 | Cytotoxicity against human Huh7.5 cells assessed as decrease in cell viability a... | 30106291 |
| L02 | IC50 | = | 41100.0 | nM | 4.39 | Cytotoxicity against human LO2 cells assessed as decrease in cell viability afte... | 30106291 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33100009 | 10.1021/acs.jmedchem.0c01271 | Protein kinase C theta type | 2 |
| 30106291 | 10.1021/acs.jnatprod.8b00103 | L02 | 1 |
| 30106291 | 10.1021/acs.jnatprod.8b00103 | Unchecked | 1 |
| 30106291 | 10.1021/acs.jnatprod.8b00103 | K562 | 1 |
| 30106291 | 10.1021/acs.jnatprod.8b00103 | HCT-116 | 1 |
| 36764122 | 10.1016/j.ejmech.2023.115181 | Rho-associated protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine