Compound Detail
CHEMBL464238
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Basic Information
| ChEMBL ID | CHEMBL464238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVBOBALIHWFPSS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names
Molecular Properties
526.2
MW (Da)
2.61
ALogP
6
HBA
4
HBD
100.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| QG-56 CHEMBL612268 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.0 | hr | Mus musculus |
| T1/2 | 6.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 4.2 | nM | 8.38 | Cytotoxicity against human HT-29 cells after 4 days | 21316218 |
| Unchecked | IC50 | = | 14.0 | nM | 7.85 | Inhibition of MEK after 30 mins | 21316218 |
| QG-56 | IC50 | = | 20.0 | nM | 7.7 | Cytotoxicity against human QG56 cells after 4 days | 21316218 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition Assay: Inhibition assay using MEK kinase. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19019675 | 10.1016/j.bmcl.2008.10.108 | Unchecked | 4 |
| 21316218 | 10.1016/j.bmcl.2011.01.062 | HT-29 | 2 |
| 19019675 | 10.1016/j.bmcl.2008.10.108 | Serine/threonine-protein kinase Sgk1 | 1 |
| 19019675 | 10.1016/j.bmcl.2008.10.108 | Serine/threonine-protein kinase PAK 4 | 1 |
| 19019675 | 10.1016/j.bmcl.2008.10.108 | Ephrin type-A receptor 2 | 1 |
| 19019675 | 10.1016/j.bmcl.2008.10.108 | High affinity nerve growth factor receptor | 1 |
| 19019675 | 10.1016/j.bmcl.2008.10.108 | MAP kinase-activated protein kinase 2 | 1 |
| 19019675 | 10.1016/j.bmcl.2008.10.108 | Aurora kinase A | 1 |
| 21316218 | 10.1016/j.bmcl.2011.01.062 | Unchecked | 1 |
| 21316218 | 10.1016/j.bmcl.2011.01.062 | QG-56 | 1 |
| 21316218 | 10.1016/j.bmcl.2011.01.062 | No relevant target | 1 |
| 21316218 | 10.1016/j.bmcl.2011.01.062 | ADMET | 1 |
| 21316218 | 10.1016/j.bmcl.2011.01.062 | Liver microsomes | 1 |
| 21316218 | 10.1016/j.bmcl.2011.01.062 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine