Compound Detail
CHEMBL3746031
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Basic Information
| ChEMBL ID | CHEMBL3746031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCPUFODQLXVLHF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
577.3
MW (Da)
4.13
ALogP
5
HBA
3
HBD
124.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.52 | 6.52 | 303.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 11.0 | nM | 7.96 | Antiproliferative activity against human A375 cells harboring BRAF(V600E) mutati... | 26611920 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of MEK1 (unknown origin) using biotinylated ERK1 as substrate incubat... | 26611920 |
| NON-PROTEIN TARGET | IC50 | = | 303.0 | nM | 6.52 | Antiproliferative activity against human HCT116 cells harboring K-Ras G13D mutat... | 26611920 |
| Carbonic anhydrase 2 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human carbonic anhydrase 2 | 26611920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26611920 | 10.1016/j.bmcl.2015.11.004 | ADMET | 2 |
| 26611920 | 10.1016/j.bmcl.2015.11.004 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
| 26611920 | 10.1016/j.bmcl.2015.11.004 | A-375 | 1 |
| 26611920 | 10.1016/j.bmcl.2015.11.004 | NON-PROTEIN TARGET | 1 |
| 26611920 | 10.1016/j.bmcl.2015.11.004 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine