Compound Detail
CHEMBL1684068
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Basic Information
| ChEMBL ID | CHEMBL1684068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXCRAKOLCBQVDO-SECBINFHSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.2
MW (Da)
1.23
ALogP
8
HBA
3
HBD
109.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.42
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| COLO 205 CHEMBL614561 | EC50 | 7.42 | 7.42 | 38.0 | 1 |
| A-375 CHEMBL613859 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.133 | hr | Homo sapiens |
| T1/2 | 0.8167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of MEK1 by IMAP assay | 21310613 |
| COLO 205 | EC50 | = | 38.0 | nM | 7.42 | Cytotoxicity against human COLO205 cells after 72 hrs by MTS assay | 21310613 |
| A-375 | EC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human A375 cells after 72 hrs by MTS assay | 21310613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21310613 | 10.1016/j.bmcl.2011.01.071 | Liver microsomes | 2 |
| 21310613 | 10.1016/j.bmcl.2011.01.071 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 21310613 | 10.1016/j.bmcl.2011.01.071 | A-375 | 1 |
| 21310613 | 10.1016/j.bmcl.2011.01.071 | COLO 205 | 1 |
Data from ChEMBL 36 via Core Engine