Compound Detail
CHEMBL3818677
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O=C(NOCCNCCCCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
Basic Information
| ChEMBL ID | CHEMBL3818677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWQJWNLNEPZNTO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
963.8
MW (Da)
5.91
ALogP
13
HBA
3
HBD
154.9
PSA (Ų)
0.04
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 10.72 | 10.72 | 0.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.47 | 6.47 | 341.0 | 1 |
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 | = | 0.019 | nM | 10.72 | Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphoryl... | 26943489 |
| Unchecked | IC50 | = | 341.0 | nM | 6.47 | Inhibition of PI3K (unknown origin) assessed as reduction in lipid kinase activi... | 26943489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26943489 | 10.1021/acs.jmedchem.5b01655 | Mus musculus | 4 |
| 26943489 | 10.1021/acs.jmedchem.5b01655 | Unchecked | 3 |
| 26943489 | 10.1021/acs.jmedchem.5b01655 | Dual specificity mitogen-activated protein kinase kinase 1 | 3 |
| 26943489 | 10.1021/acs.jmedchem.5b01655 | A549 | 1 |
| 26943489 | 10.1021/acs.jmedchem.5b01655 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine