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Compound Detail

CHEMBL342555

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COc1cc(N(C=O)Cc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342555
Phase Preclinical
Structure Type MOL
InChI Key CEQFUVIGWFFFGQ-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
1.38
ALogP
9
HBA
2
HBD
138.7
PSA (Ų)
0.58
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 C18H20N6O4
MW 384.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.21

Activity Summary

IC50 9 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.96 5.96 1099.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 5.13 5.13 7399.5 3
Dihydrofolate reductase
CHEMBL1926
 IC50 4.73 4.73 18500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1100.0 nM 5.96 Inhibitory concentration against Dihydrofolate reductase from Toxoplasma gondii ... 9046337
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 = 7400.0 nM 5.13 Inhibitory concentration against Dihydrofolate reductase from Rat liver (rl) 9046337
Dihydrofolate reductase IC50 = 7400.0 nM 5.13 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 7399.46 nM 5.13 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 18500.0 nM 4.73 Inhibitory concentration against Dihydrofolate reductase from Pneumocystis carin... 9046337
Dihydrofolate reductase IC50 = 18500.0 nM 4.73 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 18501.2 nM 4.73 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9046337 10.1021/jm9606913 Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 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