Compound Detail
CHEMBL3330649
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Basic Information
| ChEMBL ID | CHEMBL3330649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVHMCPRJISQGAK-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
457.2
MW (Da)
2.97
ALogP
6
HBA
3
HBD
96.6
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.6
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| A-375 CHEMBL613859 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.92 | 6.92 | 120.0 | 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 | = | 12.0 | nM | 7.92 | Inhibition of MEK1 (unknown origin) by HTRF assay | 25193232 |
| A-375 | EC50 | = | 25.0 | nM | 7.6 | Antiproliferative activity against human A375 cells assessed as inhibition of ce... | 25193232 |
| NON-PROTEIN TARGET | EC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against human HCT116 cells assessed as inhibition of ... | 25193232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Cytochrome P450 3A4 | 2 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | NON-PROTEIN TARGET | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Cytochrome P450 1A2 | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Cytochrome P450 2D6 | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Cytochrome P450 2C19 | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Cytochrome P450 2C9 | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | No relevant target | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine