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Compound Detail

CHEMBL4562350

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Nc1nc2ccc(SCc3ccc(C(=O)NCc4ccccc4)cc3)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4562350
Phase Preclinical
Structure Type MOL
InChI Key SHIMUUKQGMXWNC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

405.6
MW (Da)
5.10
ALogP
5
HBA
2
HBD
68.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N3OS2
MW 405.55
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.89

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 1
Pteridine reductase 1
CHEMBL6194
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 500.0 nM 6.3 Inhibition of N-terminal His-tagged Trypanosoma brucei pteridine reductase 1 usi... 30908048
Pteridine reductase 1 IC50 = 30000.0 nM 4.52 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 4
30908048 10.1021/acs.jmedchem.8b02021 Pteridine reductase 1 2
30908048 10.1021/acs.jmedchem.8b02021 Trypanosoma brucei 2
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