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Compound Detail

CHEMBL2170928

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CCCN(CCC)CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(C)cc1)S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170928
Phase Preclinical
Structure Type MOL
InChI Key GXHIGQGWYQGHIN-KQWNVCNZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
4.93
ALogP
4
HBA
2
HBD
61.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O2S
MW 437.61
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.67

Activity Summary

IC50 1 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-6-phosphate 1-dehydrogenase
CHEMBL2169726
 IC50 4.34 4.34 45900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucose-6-phosphate 1-dehydrogenase IC50 = 45900.0 nM 4.34 Inhibition of Plasmodium falciparum glucose-6-phosphate dehydrogenase after 45 m... 22813531

Literature References

PubMed DOI Target Context # Activities
22813531 10.1021/jm300833h Glucose-6-phosphate 1-dehydrogenase 3

Data from ChEMBL 36 via Core Engine