Compound Detail
CHEMBL3581121
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Basic Information
| ChEMBL ID | CHEMBL3581121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOPDRFODUBCWMB-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
3.39
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.08
IC50 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | Ki | 7.08 | 7.04 | 83.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101 | Ki | 5.85 | 5.725 | 1400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 1 | Ki | = | 83.0 | nM | 7.08 | Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-A... | 29945794 |
| Rho-associated protein kinase 1 | Ki | = | 100.0 | nM | 7.0 | Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-As... | 26039570 |
| Cytochrome P450 3A4 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of CYP3A4 (unknown origin) | 26039570 |
| cAMP-dependent protein kinase catalytic subunit alpha | Ki | = | 1400.0 | nM | 5.85 | Inhibition of PKAalpha (1 to 351 residues) (unknown origin) using Leu-Arg-Arg-Al... | 29945794 |
| cAMP-dependent protein kinase catalytic subunit alpha | Ki | = | 2500.0 | nM | 5.6 | Inhibition of PKAalpha (1 to 351 amino acids) (unknown origin) using Leu-Arg-Arg... | 26039570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26039570 | 10.1021/acs.jmedchem.5b00424 | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
| 26039570 | 10.1021/acs.jmedchem.5b00424 | Rho-associated protein kinase 1 | 1 |
| 26039570 | 10.1021/acs.jmedchem.5b00424 | Unchecked | 1 |
| 26039570 | 10.1021/acs.jmedchem.5b00424 | Cytochrome P450 3A4 | 1 |
| 29945794 | 10.1016/j.bmcl.2018.06.043 | No relevant target | 1 |
| 29945794 | 10.1016/j.bmcl.2018.06.043 | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
| 29945794 | 10.1016/j.bmcl.2018.06.043 | Rho-associated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine