Compound Detail
CHEMBL3590108
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COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@@H](O)C(=O)/C=C/C[C@H](C)OC2=O
Basic Information
| ChEMBL ID | CHEMBL3590108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEQZWEXWOFPKOT-ZRFFXQFXSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
1.60
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 5.8 | 5.5067 | 1600.0 | 3 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as ... | 25977981 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme fo... | 25977981 |
| Mitogen-activated protein kinase 1 | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrat... | 25977981 |
| A-375 | IC50 | = | 4100.0 | nM | 5.39 | Antiproliferative activity against human A375 cells harboring B-RAF V600E mutant... | 25977981 |
| Mitogen-activated protein kinase 1 | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrat... | 25977981 |
| Mitogen-activated protein kinase; ERK1/ERK2 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of ERK1/2 in human A375 cells harboring B-RAF V600E mutant assessed a... | 25977981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25977981 | 10.1021/acs.jmedchem.5b00466 | Mitogen-activated protein kinase 1 | 3 |
| 25977981 | 10.1021/acs.jmedchem.5b00466 | No relevant target | 2 |
| 25977981 | 10.1021/acs.jmedchem.5b00466 | Mitogen-activated protein kinase; ERK1/ERK2 | 1 |
| 25977981 | 10.1021/acs.jmedchem.5b00466 | A-375 | 1 |
| 25977981 | 10.1021/acs.jmedchem.5b00466 | Dual specificity mitogen-activated protein kinase kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine