Compound Detail
CHEMBL2440737
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Basic Information
| ChEMBL ID | CHEMBL2440737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTMQGFVLXXWUDA-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.93
ALogP
6
HBA
2
HBD
103.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.6
EC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 8.6 | 8.17 | 2.5 | 3 |
| Unchecked CHEMBL612545 | EC50 | 7.8 | 7.415 | 16.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.933 | hr | Oryctolagus cuniculus |
| T1/2 | 0.08333 | hr | Homo sapiens |
| T1/2 | 0.08333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of ROCK2 (unknown origin) using long S6 kinase peptide as substrate b... | 24119557 |
| Rho-associated protein kinase 2 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infecte... | 25898023 |
| Unchecked | EC50 | = | 16.0 | nM | 7.8 | Inhibition of ROCK in rat A7r5 cells assessed as inhibition of MLC phosphorylati... | 24119557 |
| Rho-associated protein kinase 2 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of human N-terminal GST-tagged ROCK2 expressed in baculovirus-infecte... | 25898023 |
| Unchecked | EC50 | = | 94.0 | nM | 7.03 | Inhibition of ROCK-catalysed MLC Thr18/Ser19 phosphorylation in rat A7r5 cells a... | 25898023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24119557 | 10.1016/j.bmcl.2013.09.040 | ADMET | 6 |
| 24119557 | 10.1016/j.bmcl.2013.09.040 | Oryctolagus cuniculus | 4 |
| 25898023 | 10.1021/acs.jmedchem.5b00308 | Rho-associated protein kinase 2 | 2 |
| 24119557 | 10.1016/j.bmcl.2013.09.040 | No relevant target | 1 |
| 24119557 | 10.1016/j.bmcl.2013.09.040 | Plasma | 1 |
| 24119557 | 10.1016/j.bmcl.2013.09.040 | Unchecked | 1 |
| 24119557 | 10.1016/j.bmcl.2013.09.040 | Rho-associated protein kinase 2 | 1 |
| 25898023 | 10.1021/acs.jmedchem.5b00308 | Unchecked | 1 |
| 25898023 | 10.1021/acs.jmedchem.5b00308 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine