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Compound Detail

CHEMBL4444333

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Nc1nc2ccc(C(=O)N(Cc3ccccc3)Cc3ccc(Cl)c(Cl)c3)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444333
Phase Preclinical
Structure Type MOL
InChI Key VUPWEFSNNPIBRF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
6.03
ALogP
4
HBA
1
HBD
59.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17Cl2N3OS
MW 442.37
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.96

Activity Summary

IC50 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
786-0
CHEMBL613102
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
786-0 IC50 = 10000.0 nM 5.0 Mitochondrial toxicity in human 786-O cells measured after 6 hrs by MitoTracker ... 30908048
Unchecked IC50 = 12000.0 nM 4.92 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 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