Compound Detail
CHEMBL1684491
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Basic Information
| ChEMBL ID | CHEMBL1684491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJOJPILWCZHRPY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
541.3
MW (Da)
2.12
ALogP
7
HBA
5
HBD
112.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| QG-56 CHEMBL612268 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.133 | 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 |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 19.0 | nM | 7.72 | Inhibition of MEK after 30 mins | 21316218 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 19.0 | nM | 7.72 | Inhibition Assay: Inhibition assay using MEK kinase. | - |
| HT-29 | IC50 | = | 29.0 | nM | 7.54 | Cytotoxicity against human HT-29 cells after 4 days | 21316218 |
| QG-56 | IC50 | = | 94.0 | nM | 7.03 | Cytotoxicity against human QG56 cells after 4 days | 21316218 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21316218 | 10.1016/j.bmcl.2011.01.062 | HT-29 | 2 |
| 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