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Compound Detail

CHEMBL3237435

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OC(c1ccccc1)c1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1

Basic Information

ChEMBL ID CHEMBL3237435
Phase Preclinical
Structure Type MOL
InChI Key FHOSEIJBNAXYFY-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
4.16
ALogP
7
HBA
2
HBD
80.4
PSA (Ų)
0.52
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 C22H21N3O3S
MW 407.50
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.43

Activity Summary

Ki 3 meas. best 7.46
EC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 7.46 6.535 35.0 2
Glycylpeptide N-tetradecanoyltransferase
CHEMBL2169722
Ki 6.9 6.9 125.0 1
Plasmodium falciparum
CHEMBL364
EC50 5.13 5.13 7340.0 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