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Compound Detail

CHEMBL3237426

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c1ccc(Cc2n[nH]c(-c3sc4ccccc4c3OC3CCNCC3)n2)cc1

Basic Information

ChEMBL ID CHEMBL3237426
Phase Preclinical
Structure Type MOL
InChI Key SPPDSZWXCUUHRX-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
4.41
ALogP
5
HBA
2
HBD
62.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4OS
MW 390.51
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.75

Activity Summary

Ki 3 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 7.15 6.6 71.0 2
Glycylpeptide N-tetradecanoyltransferase
CHEMBL2169722
Ki 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
24641010 10.1021/jm500066b Unchecked 2
24641010 10.1021/jm500066b Glycylpeptide N-tetradecanoyltransferase 1
24641010 10.1021/jm500066b Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine