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Compound Detail

CHEMBL36245

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COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL36245
Phase Preclinical
Structure Type MOL
InChI Key XWCCXDBXMCTZPW-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
1.84
ALogP
8
HBA
2
HBD
112.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H20N6O2
MW 340.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.84

Activity Summary

IC50 13 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.68 7.556 21.0 5
Dihydrofolate reductase
CHEMBL2363
 IC50 7.14 7.14 72.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 7.12 7.12 76.0 3
Dihydrofolate reductase
CHEMBL202
 IC50 5.54 5.54 2900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 21.0 nM 7.68 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM ... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 29.0 nM 7.54 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDH... 9719595
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 29.0 nM 7.54 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 50 uM ... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 31.0 nM 7.51 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 31.0 nM 7.51 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 72.0 nM 7.14 Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrof... 8691474
Dihydrofolate reductase IC50 = 72.0 nM 7.14 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 71.99 nM 7.14 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 76.0 nM 7.12 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 ... 8691474
Dihydrofolate reductase IC50 = 76.0 nM 7.12 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 76.0 nM 7.12 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2900.0 nM 5.54 Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHF... 9719595
Dihydrofolate reductase IC50 = 2900.0 nM 5.54 Inhibitory activity against recombinant human dihydrofolate reductase(in 50 uM d... 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
9719595 10.1021/jm980081y Dihydrofolate reductase 1
9719595 10.1021/jm980081y Bifunctional dihydrofolate reductase-thymidylate synthase 1
9719595 10.1021/jm980081y No relevant target 1
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