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Compound Detail

CHEMBL423558

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COc1cc(CCC2CNc3nc(N)nc(N)c3C2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423558
Phase Preclinical
Structure Type MOL
InChI Key LSTAJDZVPLRJIW-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
1.88
ALogP
8
HBA
3
HBD
117.5
PSA (Ų)
0.72
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 C18H25N5O3
MW 359.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.56

Activity Summary

IC50 15 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.33 6.182 469.9 5
Dihydrofolate reductase
CHEMBL2363
 IC50 5.68 5.398 2099.9 5
Dihydrofolate reductase
CHEMBL1926
 IC50 5.11 4.57 7700.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 470.0 nM 6.33 Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... 9046337
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 470.0 nM 6.33 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 469.89 nM 6.33 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1100.0 nM 5.96 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1099.01 nM 5.96 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2100.0 nM 5.68 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2099.91 nM 5.68 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 6100.0 nM 5.21 Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl) 9046337
Dihydrofolate reductase IC50 = 6100.0 nM 5.21 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 6099.58 nM 5.21 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 7700.0 nM 5.11 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 7709.03 nM 5.11 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 61700.0 nM 4.21 Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carin... 9046337
Dihydrofolate reductase IC50 = 61659.5 nM 4.21 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 61700.0 nM 4.21 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 8
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 4
9046337 10.1021/jm9606913 Dihydrofolate reductase 2
9046337 10.1021/jm9606913 Bifunctional dihydrofolate reductase-thymidylate synthase 1
9046337 10.1021/jm9606913 Dihydrofolate reductase; P. carinii vs rat 1
9046337 10.1021/jm9606913 Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine