Compound Detail
CHEMBL3581141
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Basic Information
| ChEMBL ID | CHEMBL3581141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMRBHLOXIRMINE-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
3.44
ALogP
6
HBA
2
HBD
76.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.94
Ki 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | Ki | 6.11 | 6.11 | 770.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.94 | 4.94 | 11400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 1 | Ki | = | 770.0 | nM | 6.11 | Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-As... | 26039570 |
| Cytochrome P450 3A4 | IC50 | = | 11400.0 | nM | 4.94 | Inhibition of CYP3A4 (unknown origin) | 26039570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26039570 | 10.1021/acs.jmedchem.5b00424 | Rho-associated protein kinase 1 | 1 |
| 26039570 | 10.1021/acs.jmedchem.5b00424 | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
| 26039570 | 10.1021/acs.jmedchem.5b00424 | Unchecked | 1 |
| 26039570 | 10.1021/acs.jmedchem.5b00424 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine