Compound Detail
CHEMBL3590124
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Basic Information
| ChEMBL ID | CHEMBL3590124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCOPILQSMBILTC-SHTZXODSSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
414.9
MW (Da)
4.28
ALogP
6
HBA
3
HBD
82.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 7.14 | 7.0867 | 72.0 | 3 |
| A-375 CHEMBL613859 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 25.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 72.0 | nM | 7.14 | Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as ... | 25977981 |
| Mitogen-activated protein kinase 1 | IC50 | = | 85.0 | nM | 7.07 | Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrat... | 25977981 |
| Mitogen-activated protein kinase 1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrat... | 25977981 |
| A-375 | IC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against human A375 cells harboring B-RAF V600E mutant... | 25977981 |
| Mitogen-activated protein kinase; ERK1/ERK2 | IC50 | = | 200.0 | nM | 6.7 | 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 | Unchecked | 4 |
| 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 |
| 25977981 | 10.1021/acs.jmedchem.5b00466 | Liver microsome | 1 |
| 25977981 | 10.1021/acs.jmedchem.5b00466 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine