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

CHEMBL50514

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
COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50514
Phase Preclinical
Structure Type MOL
InChI Key PEGMMEYCSOZKIT-UHFFFAOYSA-N
8
Targets
35
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
2.16
ALogP
9
HBA
2
HBD
121.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H24N6O3
MW 384.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.55

Activity Summary

IC50 35 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 9.24 9.1338 0.6 8
Dihydrofolate reductase
CHEMBL1809
 IC50 9.07 8.48 0.8 2
Dihydrofolate reductase
CHEMBL2363
 IC50 8.14 8.1222 7.2 9
Dihydrofolate reductase
CHEMBL1926
 IC50 7.89 7.8844 13.0 9
CCRF-CEM
CHEMBL382
 IC50 7.7 7.7 20.0 1
Dihydrofolate reductase
CHEMBL2902
 IC50 6.7 6.7 200.0 2
Toxoplasma gondii
CHEMBL612888
 IC50 5.33 5.33 4700.0 3
HCT-116
CHEMBL394
 IC50 4.42 4.42 37900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 0.58 nM 9.24 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 0.5794 nM 9.24 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 0.58 nM 9.24 Inhibition of Toxoplasma gondii dihydrofolate reductase 8230134
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 0.85 nM 9.07 Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... 9046337
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 0.85 nM 9.07 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii 7752201
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 0.85 nM 9.07 Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg) 10395486
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 0.85 nM 9.07 Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase 9191971
Dihydrofolate reductase IC50 = 0.85 nM 9.07 Inhibition of dihydrofolate reductase from Toxoplasma gondii. 14584957
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 0.85 nM 9.07 Concentration inhibiting Toxoplasma gondii dihydrofolate reductase 7629801
Dihydrofolate reductase IC50 = 7.211 nM 8.14 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 7.6 nM 8.12 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 7.6 nM 8.12 Inhibition of rat liver dihydrofolate reductase 8230134
Dihydrofolate reductase IC50 = 7.6 nM 8.12 Concentration inhibiting rat liver dihydrofolate reductase. 7629801
Dihydrofolate reductase IC50 = 7.6 nM 8.12 Inhibition of dihydrofolate reductase from rat liver. 14584957
Dihydrofolate reductase IC50 = 7.6 nM 8.12 Inhibition of dihydrofolate reductase (DHFR) from rat liver (rl) 10395486
Dihydrofolate reductase IC50 = 7.6 nM 8.12 Inhibitory activity against Dihydrofolate reductase from rat liver 7752201
Dihydrofolate reductase IC50 = 7.6 nM 8.12 Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl) 9046337
Dihydrofolate reductase IC50 = 7.6 nM 8.12 Inhibitory concentration against Rat liver Dihydrofolate reductase 9191971
Dihydrofolate reductase IC50 = 13.0 nM 7.89 Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carin... 9046337
Dihydrofolate reductase IC50 = 13.0 nM 7.89 Inhibitory activity was determined against dihydrofolate reductase in Pneumocyst... 7490723

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
14584957 10.1021/jm030312n Dihydrofolate reductase 3
7752201 10.1021/jm00010a022 Dihydrofolate reductase 3
8230134 10.1021/jm00074a026 Dihydrofolate reductase 3
9191971 10.1021/jm960693n Unchecked 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
9191971 10.1021/jm960693n Dihydrofolate reductase 2
8230134 10.1021/jm00074a026 Pneumocystis carinii 2
14584957 10.1021/jm030312n Unchecked 2
9046337 10.1021/jm9606913 Dihydrofolate reductase 2
10395486 10.1021/jm990079m Dihydrofolate reductase 2
7629801 10.1021/jm00014a014 Dihydrofolate reductase 2
7490723 10.1021/jm00024a001 Dihydrofolate reductase 1
10395486 10.1021/jm990079m Unchecked 1
10395486 10.1021/jm990079m Dihydrofolate reductase; P. carinii vs rat 1
10395486 10.1021/jm990079m Bifunctional dihydrofolate reductase-thymidylate synthase 1
7752201 10.1021/jm00010a022 Dihydrofolate reductase; T. gondii vs rat 1
7752201 10.1021/jm00010a022 Dihydrofolate reductase; P. carinii vs rat 1
7752201 10.1021/jm00010a022 Bifunctional dihydrofolate reductase-thymidylate synthase 1
9046337 10.1021/jm9606913 Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine