Compound Detail
CHEMBL4203245
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C[C@]12O[C@H](C[C@@H](N)[C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
Basic Information
| ChEMBL ID | CHEMBL4203245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTXLQQYIZJOJCW-MCNPSASJSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
3.44
ALogP
6
HBA
3
HBD
94.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to... | 36764122 |
| HCT-116 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human HCT116 cells assessed as decrease in cell viability a... | 30106291 |
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human Huh7.5 cells assessed as decrease in cell viability a... | 30106291 |
| K562 | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against human K562 cells assessed as decrease in cell viability aft... | 30106291 |
| L02 | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against human LO2 cells assessed as decrease in cell viability afte... | 30106291 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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