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Compound Detail

CHEMBL4441552

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COC(=O)C1CCN(C(=O)c2ccc(CSc3ccc4nc(N)sc4c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441552
Phase Preclinical
Structure Type MOL
InChI Key PVFJNZMMPKRHCY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
4.20
ALogP
7
HBA
1
HBD
85.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O3S2
MW 441.58
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.80

Activity Summary

IC50 2 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.03 6.03 930.0 1
Pteridine reductase 1
CHEMBL6194
 IC50 4.82 4.82 15100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 930.0 nM 6.03 Inhibition of N-terminal His-tagged Trypanosoma brucei pteridine reductase 1 usi... 30908048
Pteridine reductase 1 IC50 = 15100.0 nM 4.82 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