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Compound Detail

CHEMBL3127918

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Cc1cc2nc(C3CCOC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127918
Phase Preclinical
Structure Type MOL
InChI Key ANHBUKWTOYLNKK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.25
ALogP
7
HBA
2
HBD
104.9
PSA (Ų)
0.56
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 C21H22N6O
MW 374.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.81

Activity Summary

Ki 1 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1681620
 Ki 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 4.2 nM 8.38 Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preinc... 24428639

Literature References

PubMed DOI Target Context # Activities
24428639 10.1021/jm401204g Staphylococcus aureus 3
24428639 10.1021/jm401204g Dihydrofolate reductase 2
24428639 10.1021/jm401204g Unchecked 1

Data from ChEMBL 36 via Core Engine