Compound Detail
CHEMBL3885421
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Basic Information
| ChEMBL ID | CHEMBL3885421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MENPTCWEPFMOHL-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
493.0
MW (Da)
4.38
ALogP
8
HBA
2
HBD
99.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776 | IC50 | 8.77 | 8.77 | 1.7 | 2 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 6.65 | 6.65 | 225.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 6.55 | 6.445 | 280.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.01667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 7 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculov... | 28011204 |
| Mitogen-activated protein kinase kinase kinase 7 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of TAK1 (unknown origin) by LanthaScreen assay | 28038940 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 9.5 | nM | 8.02 | Inhibition of full length recombinant human His-tagged MEK1 expressed in baculov... | 28011204 |
| Mitogen-activated protein kinase 1 | IC50 | = | 225.0 | nM | 6.65 | Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escheri... | 28011204 |
| BaF3 | IC50 | = | 280.0 | nM | 6.55 | Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... | 28038940 |
| BaF3 | IC50 | = | 460.0 | nM | 6.34 | Antiproliferative activity against mouse BA/F3 cells harboring KRAS G12D mutant ... | 28038940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28038940 | 10.1016/j.bmc.2016.11.034 | BaF3 | 2 |
| 28011204 | 10.1016/j.bmc.2016.11.035 | Mitogen-activated protein kinase kinase kinase 7 | 1 |
| 28011204 | 10.1016/j.bmc.2016.11.035 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 28011204 | 10.1016/j.bmc.2016.11.035 | Mitogen-activated protein kinase 1 | 1 |
| 28011204 | 10.1016/j.bmc.2016.11.035 | ADMET | 1 |
| 28038940 | 10.1016/j.bmc.2016.11.034 | Mitogen-activated protein kinase kinase kinase 7 | 1 |
Data from ChEMBL 36 via Core Engine