Compound Detail
CHEMBL4557041
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COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CCC[C@H](CN)C2)c1
Basic Information
| ChEMBL ID | CHEMBL4557041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVEIJKANJLOMJH-RTBURBONSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
3.82
ALogP
6
HBA
2
HBD
93.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.66 | - | Not specified |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed i... | 30384606 |
| Rho-associated protein kinase 1 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system u... | 30384606 |
| Unchecked | IC50 | = | 880.0 | nM | 6.06 | Inhibition of PKA (unknown origin) | 30384606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Unchecked | 2 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | No relevant target | 2 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Rho-associated protein kinase 1 | 1 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | Rho-associated protein kinase 2 | 1 |
| 30384606 | 10.1021/acs.jmedchem.8b01098 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine