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Compound Detail

CHEMBL334017

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Nc1nc(N)c2c(Sc3ccc(C4CCCCC4)cc3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334017
Phase Preclinical
Structure Type MOL
InChI Key SSOHVGQVOVPALY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
4.99
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4S
MW 350.49
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2329
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 50.0 nM 7.3 Inhibition of dihydrofolate reductase in Candida albicans (in vitro). 7658448

Literature References

PubMed DOI Target Context # Activities
7658448 10.1021/jm00018a021 Dihydrofolate reductase 2
7658448 10.1021/jm00018a021 Candida albicans 1
7658448 10.1021/jm00018a021 Unchecked 1

Data from ChEMBL 36 via Core Engine