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Compound Detail

CHEMBL4452155

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COC(=O)C1CCN(C(=O)c2ccc(CNC(=O)c3ccc4nc(N)sc4c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4452155
Phase Preclinical
Structure Type MOL
InChI Key LUDBUNFYCFJHHY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
2.83
ALogP
7
HBA
2
HBD
114.6
PSA (Ų)
0.58
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 C23H24N4O4S
MW 452.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.73

Activity Summary

IC50 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.66 4.66 21800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 21800.0 nM 4.66 Inhibition of N-terminal His-tagged Trypanosoma brucei pteridine reductase 1 usi... 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 1
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