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

CHEMBL17873

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
Nc1nc(N)c2c(CNc3ccc(Cl)c(Cl)c3)c[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17873
Phase Preclinical
Structure Type MOL
InChI Key MPZHQRSLIZAXJT-UHFFFAOYSA-N
3
Targets
16
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

323.2
MW (Da)
3.04
ALogP
5
HBA
4
HBD
105.6
PSA (Ų)
0.59
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 C13H12Cl2N6
MW 323.19
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.25

Activity Summary

IC50 16 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.85 5.85 1399.6 6
Dihydrofolate reductase
CHEMBL2363
 IC50 4.84 4.84 14388.0 6
Dihydrofolate reductase
CHEMBL1926
 IC50 4.45 4.45 35300.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1400.0 nM 5.85 Inhibition against Dihydrofolate reductase in Toxoplasma gondii 9089339
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1400.0 nM 5.85 Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase 7783147
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1400.0 nM 5.85 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1399.59 nM 5.85 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1400.0 nM 5.85 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1412.54 nM 5.85 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 14400.0 nM 4.84 Inhibition against Dihydrofolate reductase in rat liver 9089339
Dihydrofolate reductase IC50 = 14400.0 nM 4.84 Inhibition of rat liver Dihydrofolate reductase 7783147
Dihydrofolate reductase IC50 = 14400.0 nM 4.84 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 14387.99 nM 4.84 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 14400.0 nM 4.84 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 14454.4 nM 4.84 Inhibition of rat liver DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 35300.0 nM 4.45 Inhibition against Dihydrofolate reductase in Pneumocystis carinii 9089339
Dihydrofolate reductase IC50 = 35300.0 nM 4.45 Inhibition of Pneumocystis carinii (pc) Dihydrofolate reductase 7783147
Dihydrofolate reductase IC50 = 35300.0 nM 4.45 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 35302.06 nM 4.45 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9089339 10.1021/jm960717q Dihydrofolate reductase 2
7783147 10.1021/jm00012a016 Dihydrofolate reductase 2
7783147 10.1021/jm00012a016 Unchecked 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
20117005 10.1016/j.bmc.2009.12.066 Bifunctional dihydrofolate reductase-thymidylate synthase 2
20117005 10.1016/j.bmc.2009.12.066 Dihydrofolate reductase 2
9089339 10.1021/jm960717q Bifunctional dihydrofolate reductase-thymidylate synthase 1
7783147 10.1021/jm00012a016 Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine