Compound Detail
CHEMBL3654682
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Basic Information
| ChEMBL ID | CHEMBL3654682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYXKDYKYIIXPSM-OAHLLOKOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
4.52
ALogP
4
HBA
3
HBD
95.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 9.54 | 9.53 | 0.3 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 0.2904 | nM | 9.54 | IMAP-FP Assay: Activated ERK2 activity was determined in an IMAP-FP assay (Molec... | - |
| Mitogen-activated protein kinase 1 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human ERK2 preincubated for 15 mins followed by addition of IMAP p... | 27329786 |
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Inhibition of ERK in human A375SM cells harboring BRAF V600E mutant assessed as ... | 27329786 |
| Cytochrome P450 3A4 | IC50 | = | 780.0 | nM | 6.11 | Inhibition of CYP3A4 (unknown origin) | 27329786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27329786 | 10.1021/acs.jmedchem.6b00708 | Mitogen-activated protein kinase 1 | 1 |
| 27329786 | 10.1021/acs.jmedchem.6b00708 | Unchecked | 1 |
| 27329786 | 10.1021/acs.jmedchem.6b00708 | Cytochrome P450 3A4 | 1 |
| 27329786 | 10.1021/acs.jmedchem.6b00708 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine