Compound Detail
CHEMBL4440109
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Cc1cnc(Nc2ccnn2C)nc1-c1cn2c(n1)C(=O)N(Cc1ccc(F)c(F)c1)[C@@H](C)C2
Basic Information
| ChEMBL ID | CHEMBL4440109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCBRBTSGPCWMSK-AWEZNQCLSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
3.45
ALogP
8
HBA
1
HBD
93.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 CHEMBL4040 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606 | IC50 | 8.47 | 7.945 | 3.4 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 1 | IC50 | = | 0.32 | nM | 9.49 | Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrat... | 31710489 |
| Mitogen-activated protein kinase; ERK1/ERK2 | IC50 | = | 3.4 | nM | 8.47 | Inhibition of ERK1/2 in human A375 cells assessed as inhibition of ERK phosphory... | 31710489 |
| Mitogen-activated protein kinase; ERK1/ERK2 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of ERK1/2 in human A375 cells assessed as inhibition of RSK phosphory... | 31710489 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of human ERG | 31710489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31710489 | 10.1021/acs.jmedchem.9b01295 | ADMET | 4 |
| 31710489 | 10.1021/acs.jmedchem.9b01295 | Mitogen-activated protein kinase 1 | 2 |
| 31710489 | 10.1021/acs.jmedchem.9b01295 | Mitogen-activated protein kinase; ERK1/ERK2 | 2 |
| 31710489 | 10.1021/acs.jmedchem.9b01295 | No relevant target | 2 |
| 31710489 | 10.1021/acs.jmedchem.9b01295 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine