Compound Detail
CHEMBL4581650
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Basic Information
| ChEMBL ID | CHEMBL4581650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPMALYBQBZSLEG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.74
ALogP
5
HBA
3
HBD
97.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.16 | 5.16 | 6850.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Pteridine reductase 1 CHEMBL6194 | IC50 | 4.72 | 4.72 | 18900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6850.0 | nM | 5.16 | Inhibition of N-terminal His-tagged Trypanosoma brucei pteridine reductase 1 usi... | 30908048 |
| Cytochrome P450 2C9 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using ... | 30908048 |
| Cytochrome P450 2C19 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using... | 30908048 |
| Pteridine reductase 1 | IC50 | = | 18900.0 | nM | 4.72 | Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as... | 30908048 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30908048 | 10.1021/acs.jmedchem.8b02021 | Unchecked | 3 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | Pteridine reductase 1 | 2 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | Trypanosoma brucei | 1 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | Leishmania infantum | 1 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | Trypanosoma cruzi | 1 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | Cytochrome P450 1A2 | 1 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | Cytochrome P450 2C9 | 1 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | Cytochrome P450 2C19 | 1 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | Cytochrome P450 2D6 | 1 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | Cytochrome P450 3A4 | 1 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | A549 | 1 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | THP-1 | 1 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | U2OS | 1 |
| 30908048 | 10.1021/acs.jmedchem.8b02021 | 786-0 | 1 |
Data from ChEMBL 36 via Core Engine