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

CHEMBL59530

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(Cl)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59530
Phase Preclinical
Structure Type MOL
InChI Key JUUBFXIMFOJFOF-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

293.7
MW (Da)
2.43
ALogP
6
HBA
2
HBD
121.0
PSA (Ų)
0.66
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 C12H12ClN5O2
MW 293.71
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.37

Activity Summary

IC50 9 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.89 7.89 13.0 2
Dihydrofolate reductase
CHEMBL2363
 IC50 7.82 7.58 15.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 6.07 6.07 850.0 2
Nuclear receptor coactivator 3
CHEMBL1615382
 IC50 6.02 6.02 950.0 1
Nuclear receptor coactivator 1
CHEMBL1615387
 IC50 5.21 5.21 6120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 13.0 nM 7.89 Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase 9191966
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 13.0 nM 7.89 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii was e... 9301666
Dihydrofolate reductase IC50 = 15.0 nM 7.82 In vitro inhibitory concentration against rat liver dihydrofolate reductase 9191966
Dihydrofolate reductase IC50 = 15.0 nM 7.82 Inhibitory activity against Dihydrofolate reductase from rat liver was evaluated... 9301666
Dihydrofolate reductase IC50 = 80.0 nM 7.1 In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR... 2810335
Dihydrofolate reductase IC50 = 850.0 nM 6.07 In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate red... 9191966
Dihydrofolate reductase IC50 = 850.0 nM 6.07 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii wa... 9301666
Nuclear receptor coactivator 3 IC50 = 950.0 nM 6.02 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... -
Nuclear receptor coactivator 1 IC50 = 6120.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... -

Literature References

PubMed DOI Target Context # Activities
9191966 10.1021/jm970050n Dihydrofolate reductase 2
9301666 10.1021/jm970055k Dihydrofolate reductase 2
15267250 10.1021/jm040785+ HCT-116 2
15267250 10.1021/jm040785+ HT-29 2
2810335 10.1021/jm00131a009 Dihydrofolate reductase 1
9191966 10.1021/jm970050n Bifunctional dihydrofolate reductase-thymidylate synthase 1
9191966 10.1021/jm970050n Dihydrofolate reductase; P. carinii vs rat 1
9191966 10.1021/jm970050n Unchecked 1
9301666 10.1021/jm970055k Bifunctional dihydrofolate reductase-thymidylate synthase 1
9301666 10.1021/jm970055k Dihydrofolate reductase; P. carinii vs rat 1
9301666 10.1021/jm970055k Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine