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

CHEMBL17323

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
COc1ccc(OC)c(NCc2c[nH]c3nc(N)nc(N)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17323
Phase Preclinical
Structure Type MOL
InChI Key WRDZGBNCNLAYJY-UHFFFAOYSA-N
2
Targets
17
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
1.75
ALogP
7
HBA
4
HBD
124.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N6O2
MW 314.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.84

Activity Summary

IC50 17 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.77 5.77 1698.2 7
Dihydrofolate reductase
CHEMBL1926
 IC50 4.34 4.34 45698.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1700.0 nM 5.77 Inhibition against Dihydrofolate reductase in Toxoplasma gondii 9089339
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1700.0 nM 5.77 Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase 7783147
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1700.0 nM 5.77 Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gon... 12699390
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1700.0 nM 5.77 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1698.24 nM 5.77 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1700.0 nM 5.77 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1698.24 nM 5.77 Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay 20117005
Dihydrofolate reductase IC50 = 45700.0 nM 4.34 Inhibition against Dihydrofolate reductase in Pneumocystis carinii 9089339
Dihydrofolate reductase IC50 = 45700.0 nM 4.34 Inhibition of Pneumocystis carinii (pc) Dihydrofolate reductase 7783147
Dihydrofolate reductase IC50 = 45700.0 nM 4.34 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 45698.3 nM 4.34 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
12699390 10.1021/jm020466n Bifunctional dihydrofolate reductase-thymidylate synthase 1
12699390 10.1021/jm020466n Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine