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Compound Detail

CHEMBL32708

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COc1ccc(OC)c(CNc2cnc3nc(N)nc(N)c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32708
Phase Preclinical
Structure Type MOL
InChI Key CVKTUICDKSUYDI-UHFFFAOYSA-N
7
Targets
21
Activities
1
Assay Types
0
PK Parameters
15
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 -1.00

Activity Summary

IC50 21 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2902
 IC50 7.82 6.555 15.0 2
Unchecked
CHEMBL612545
 IC50 7.55 7.55 28.0 1
Dihydrofolate reductase
CHEMBL1809
 IC50 6.89 6.89 130.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.51 6.44 310.0 6
Dihydrofolate reductase
CHEMBL2363
 IC50 6.46 6.46 350.0 4
Dihydrofolate reductase
CHEMBL1926
 IC50 5.42 5.42 3800.0 4
Dihydrofolate reductase
CHEMBL202
 IC50 5.07 4.95 8500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase IC50 = 15.0 nM 7.82 Inhibitory activity against recombinant sf dihydrofolate reductase(in 50 uM dihy... 8691474
Unchecked IC50 = 28.0 nM 7.55 Inhibition of Toxoplasma gondii DHFR 34894691
Dihydrofolate reductase IC50 = 130.0 nM 6.89 Inhibitory activity against recombinant ec dihydrofolate reductase(in 50 uM dihy... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 310.0 nM 6.51 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM ... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 310.0 nM 6.51 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 310.03 nM 6.51 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 310.0 nM 6.51 Inhibition of Toxoplasma gondii dihydrofolate reductase 18771252
Dihydrofolate reductase IC50 = 350.0 nM 6.46 Inhibition of rat liver dihydrofolate reductase 18771252
Dihydrofolate reductase IC50 = 350.03 nM 6.46 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 350.0 nM 6.46 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 350.0 nM 6.46 Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrof... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 500.0 nM 6.3 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDH... 9719595
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 500.0 nM 6.3 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 50 uM ... 8691474
Dihydrofolate reductase IC50 = 3800.0 nM 5.42 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 ... 8691474
Dihydrofolate reductase IC50 = 3800.0 nM 5.42 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 3800.14 nM 5.42 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 3800.0 nM 5.42 Inhibition of Pneumocystis carinii dihydrofolate reductase 18771252
Dihydrofolate reductase IC50 = 5100.0 nM 5.29 Inhibitory activity against recombinant lc dihydrofolate reductase(in 50 uM dihy... 8691474
Dihydrofolate reductase IC50 = 8500.0 nM 5.07 Inhibition of human DHFR 34894691
Dihydrofolate reductase IC50 = 13000.0 nM 4.89 Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHF... 9719595

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
18771252 10.1021/jm800694g Dihydrofolate reductase 2
18771252 10.1021/jm800694g Unchecked 2
34894691 10.1021/acs.jmedchem.1c01569 Unchecked 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
18771252 10.1021/jm800694g Bifunctional dihydrofolate reductase-thymidylate synthase 1
34894691 10.1021/acs.jmedchem.1c01569 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine