Compound Detail
CHEMBL3086072
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Cc1c(Cc2cccc(NS(=O)(=O)NCCN)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.Cl
Basic Information
| ChEMBL ID | CHEMBL3086072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWLPRALMAZXACX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3139338 |
| Active Moiety | CHEMBL3139338 |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
509.0
MW (Da)
2.61
ALogP
7
HBA
3
HBD
144.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 101.8 | ng.hr.mL-1 | Mus musculus |
| CL | 2.0 | mL.min-1.g-1 | Mus musculus |
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
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 | = | 5.0 | nM | 8.3 | Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase... | 24157370 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of C-RAF (unknown origin)-mediated inactive MEK1 K97R mutant phosphor... | 24157370 |
| HCT-116 | IC50 | = | 93.0 | nM | 7.03 | Growth inhibition of human HCT116 cells after 96 hrs by CCK-8 assay | 24157370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24157370 | 10.1016/j.bmcl.2013.10.001 | ADMET | 3 |
| 24157370 | 10.1016/j.bmcl.2013.10.001 | Mus musculus | 1 |
| 24157370 | 10.1016/j.bmcl.2013.10.001 | Liver microsome | 1 |
| 24157370 | 10.1016/j.bmcl.2013.10.001 | HCT-116 | 1 |
| 24157370 | 10.1016/j.bmcl.2013.10.001 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 24157370 | 10.1016/j.bmcl.2013.10.001 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine