Compound Detail
CHEMBL4864639
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CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3c(C)nc4ccc(F)cc43)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4864639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NECGITWPQWCZSJ-MZSWFSNMSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
425.9
MW (Da)
5.54
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.96 | 5.4433 | 1100.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 9.2 | nM | 8.04 | Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated f... | 34292726 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human ERG expressed in CHO by manual patch clamp method | 34292726 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2050.0 | nM | 5.69 | Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence p... | 34292726 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of human ERG expressed in CHO by QPatch assay | 34292726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34292726 | 10.1021/acs.jmedchem.1c00679 | ADMET | 3 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 3 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine