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

CHEMBL117750

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(CN(C)c2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117750
Phase Preclinical
Structure Type MOL
InChI Key DDNUPTARUMYNAL-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
2.46
ALogP
8
HBA
2
HBD
108.8
PSA (Ų)
0.68
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 C19H23N5O3
MW 369.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.74

Activity Summary

IC50 13 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 8.27 7.895 5.4 4
Dihydrofolate reductase
CHEMBL1809
 IC50 8.09 8.09 8.1 1
Dihydrofolate reductase
CHEMBL2363
 IC50 7.72 7.72 19.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 7.28 7.28 52.0 3
Dihydrofolate reductase
CHEMBL2902
 IC50 7.23 7.23 59.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 5.4 nM 8.27 Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR... 9719595
Dihydrofolate reductase IC50 = 8.1 nM 8.09 Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia... 9719595
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 17.0 nM 7.77 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDH... 9719595
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 17.0 nM 7.77 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 16.98 nM 7.77 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 19.0 nM 7.72 Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR) 9719595
Dihydrofolate reductase IC50 = 19.0 nM 7.72 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 19.01 nM 7.72 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 52.0 nM 7.28 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (p... 9719595
Dihydrofolate reductase IC50 = 52.0 nM 7.28 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 52.0 nM 7.28 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 59.0 nM 7.23 Inhibitory activity against Dihydrofolate reductase from Lactobacillus casei (lc... 9719595
Dihydrofolate reductase IC50 = 140.0 nM 6.85 Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHF... 9719595

Literature References

PubMed DOI Target Context # Activities
9719595 10.1021/jm980081y Dihydrofolate reductase 5
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9719595 10.1021/jm980081y Bifunctional dihydrofolate reductase-thymidylate synthase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2

Data from ChEMBL 36 via Core Engine