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Compound Detail

CHEMBL122628

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CC(C)(C)c1ccc(Sc2c(C#N)ccc3nc(N)nc(N)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122628
Phase Preclinical
Structure Type MOL
InChI Key BLDMXLOPWFCNKJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
4.11
ALogP
6
HBA
2
HBD
101.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N5S
MW 349.46
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.32

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2329
 IC50 6.85 6.85 140.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 140.0 nM 6.85 Inhibition of dihydrofolate reductase in Candida albicans (in vitro). 7658448
Dihydrofolate reductase IC50 = 9100.0 nM 5.04 In vitro inhibition of human dihydrofolate reductase 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