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Compound Detail

CHEMBL35222

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COc1ccc(CN(C)c2cnc3nc(N)nc(N)c3c2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35222
Phase Preclinical
Structure Type MOL
InChI Key JEVMSWYIFZJASI-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
1.85
ALogP
9
HBA
2
HBD
121.6
PSA (Ų)
0.67
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 C18H22N6O3
MW 370.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.62

Activity Summary

IC50 11 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.58 7.58 26.0 4
Dihydrofolate reductase
CHEMBL2363
 IC50 7.52 7.52 30.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 7.1 7.1 79.0 3
Dihydrofolate reductase
CHEMBL202
 IC50 6.28 6.28 530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 26.0 nM 7.58 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM ... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 26.0 nM 7.58 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 50 uM ... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 26.0 nM 7.58 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 26.0 nM 7.58 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 30.0 nM 7.52 Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrof... 8691474
Dihydrofolate reductase IC50 = 30.0 nM 7.52 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 29.99 nM 7.52 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 79.0 nM 7.1 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 ... 8691474
Dihydrofolate reductase IC50 = 79.0 nM 7.1 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 79.07 nM 7.1 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 530.0 nM 6.28 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
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