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Compound Detail

CHEMBL32266

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COc1cc(CNc2cnc3nc(N)nc(N)c3c2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32266
Phase Preclinical
Structure Type MOL
InChI Key GAUCRBLDLNZZFQ-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
1.82
ALogP
8
HBA
3
HBD
121.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N6O2
MW 326.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.94

Activity Summary

IC50 13 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2902
 IC50 7.07 5.92 86.0 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.92 5.92 1200.0 3
Dihydrofolate reductase
CHEMBL1809
 IC50 5.85 5.85 1400.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 5.47 5.47 3400.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 5.24 5.24 5700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 86.0 nM 7.07 Inhibitory activity against recombinant sf dihydrofolate reductase(in 50 uM dihy... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1200.0 nM 5.92 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM ... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1200.0 nM 5.92 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1200.05 nM 5.92 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 1400.0 nM 5.85 Inhibitory activity against recombinant ec dihydrofolate reductase(in 50 uM dihy... 8691474
Dihydrofolate reductase IC50 = 3400.0 nM 5.47 Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrof... 8691474
Dihydrofolate reductase IC50 = 3400.0 nM 5.47 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 3400.17 nM 5.47 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 5700.0 nM 5.24 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 ... 8691474
Dihydrofolate reductase IC50 = 5700.0 nM 5.24 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 5700.33 nM 5.24 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 17000.0 nM 4.77 Inhibitory activity against recombinant lc dihydrofolate reductase(in 50 uM dihy... 8691474

Literature References

PubMed DOI Target Context # Activities
8691474 10.1021/jm950786p Dihydrofolate reductase 6
8691474 10.1021/jm950786p Unchecked 4
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8691474 10.1021/jm950786p Bifunctional dihydrofolate reductase-thymidylate synthase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
8691474 10.1021/jm950786p Dihydrofolate reductase; P. carinii vs rat 1
8691474 10.1021/jm950786p Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine