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Compound Detail

CHEMBL120821

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C#CCN(CC1CCc2nc(N)nc(N)c2C1)c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120821
Phase Preclinical
Structure Type MOL
InChI Key GSNSXRQZCOZUTN-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
1.91
ALogP
8
HBA
2
HBD
108.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N5O3
MW 397.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.34

Activity Summary

IC50 9 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.92 7.92 12.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 7.13 7.13 74.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 6.92 6.92 119.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 12.0 nM 7.92 Inhibitory activity against purified Dihydrofolate reductase from Toxoplasma gon... 7658454
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 12.0 nM 7.92 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 12.0 nM 7.92 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 74.0 nM 7.13 Inhibitory activity against purified dihydrofolate reductase from rat 7658454
Dihydrofolate reductase IC50 = 74.0 nM 7.13 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 73.99 nM 7.13 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 119.0 nM 6.92 Inhibitory activity against purified dihydrofolate reductase from Pneumocystis c... 7658454
Dihydrofolate reductase IC50 = 119.0 nM 6.92 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 119.12 nM 6.92 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
7658454 10.1021/jm00018a027 Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
7658454 10.1021/jm00018a027 Bifunctional dihydrofolate reductase-thymidylate synthase 1
7658454 10.1021/jm00018a027 Dihydrofolate reductase; P. carinii vs rat 1
7658454 10.1021/jm00018a027 Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine