Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL56170

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56170
Phase Preclinical
Structure Type MOL
InChI Key NUFNKYNBZYIQDG-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.42
ALogP
7
HBA
2
HBD
124.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N6O2
MW 378.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.31

Activity Summary

IC50 10 meas. best 8.49
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2363
 IC50 8.49 8.2575 3.2 4
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.04 7.04 91.0 2
Dihydrofolate reductase
CHEMBL1809
 IC50 6.05 6.05 900.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 5.8 5.8 1600.0 2
Zinc finger protein GLI1
CHEMBL5007
 IC50 5.8 5.8 1570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 3.2 nM 8.49 In vitro inhibitory concentration against rat liver dihydrofolate reductase 9191966
Dihydrofolate reductase IC50 = 3.2 nM 8.49 Inhibitory activity against Dihydrofolate reductase from rat liver was evaluated... 9301666
Dihydrofolate reductase IC50 = 9.0 nM 8.05 Inhibitory activity against rat liver dihydrofolate reductase 1613754
Dihydrofolate reductase IC50 = 10.0 nM 8.0 In vitro inhibitory concentration against rat liver dihydrofolate reductase 2810335
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 91.0 nM 7.04 Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase 9191966
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 91.0 nM 7.04 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was e... 9301666
Dihydrofolate reductase IC50 = 900.0 nM 6.05 Inhibitory activity against Escherichia coli dihydrofolate reductase 1613754
Dihydrofolate reductase IC50 = 1600.0 nM 5.8 In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate red... 9191966
Dihydrofolate reductase IC50 = 1600.0 nM 5.8 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii wa... 9301666
Zinc finger protein GLI1 IC50 = 1570.0 nM 5.8 PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SU... -

Literature References

PubMed DOI Target Context # Activities
9301666 10.1021/jm970055k Dihydrofolate reductase 3
1613754 10.1021/jm00090a023 Dihydrofolate reductase 2
9191966 10.1021/jm970050n Dihydrofolate reductase 2
9301666 10.1021/jm970055k Mus musculus 2
15267250 10.1021/jm040785+ HCT-116 2
15267250 10.1021/jm040785+ HT-29 2
- 10.6019/CHEMBL4296182 Staphylococcus aureus 1
- 10.6019/CHEMBL4296182 Cryptococcus neoformans 1
- 10.6019/CHEMBL4296182 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4296182 Candida albicans 1
- 10.6019/CHEMBL4296182 Acinetobacter baumannii 1
- 10.6019/CHEMBL4296182 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4296182 Escherichia coli 1
9301666 10.1021/jm970055k Dihydrofolate reductase; T. gondii vs rat 1
9301666 10.1021/jm970055k Dihydrofolate reductase; P. carinii vs rat 1
9301666 10.1021/jm970055k Bifunctional dihydrofolate reductase-thymidylate synthase 1
9191966 10.1021/jm970050n Unchecked 1
9191966 10.1021/jm970050n Dihydrofolate reductase; P. carinii vs rat 1
9191966 10.1021/jm970050n Bifunctional dihydrofolate reductase-thymidylate synthase 1
2810335 10.1021/jm00131a009 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine