Compound Detail
CHEMBL4242191
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Basic Information
| ChEMBL ID | CHEMBL4242191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUGCYUNGJKYXAB-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
3.54
ALogP
7
HBA
3
HBD
95.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Ki 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 1 | Ki | = | 10.0 | nM | 8.0 | Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-A... | 30082069 |
| THP-1 | IC50 | = | 14.0 | nM | 7.85 | Antimigratory activity in human THP1 cells assessed as inhibition of MCP-1 media... | 30082069 |
| Unchecked | Ki | = | 470.0 | nM | 6.33 | Inhibition of PKA (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrat... | 30082069 |
| Cytochrome P450 3A4 | IC50 | = | 12600.0 | nM | 4.9 | Inhibition of CYP3A4 (unknown origin) | 30082069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30082069 | 10.1016/j.bmcl.2018.06.040 | Unchecked | 2 |
| 30082069 | 10.1016/j.bmcl.2018.06.040 | Rho-associated protein kinase 1 | 1 |
| 30082069 | 10.1016/j.bmcl.2018.06.040 | Cytochrome P450 3A4 | 1 |
| 30082069 | 10.1016/j.bmcl.2018.06.040 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine