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Compound Detail

CHEMBL32220

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COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32220
Phase Preclinical
Structure Type MOL
InChI Key UJMBIPBSRXHJCA-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.96
ALogP
7
HBA
3
HBD
112.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N6O
MW 346.39
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.91

Activity Summary

IC50 9 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.42 6.42 380.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 6.37 6.37 430.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 5.09 5.09 8200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 380.0 nM 6.42 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM ... 8691474
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 380.0 nM 6.42 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 380.01 nM 6.42 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 430.0 nM 6.37 Inhibitory activity against rat liver dihydrofolate reductase (in 90 uM dihydrof... 8691474
Dihydrofolate reductase IC50 = 430.0 nM 6.37 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 430.53 nM 6.37 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 8200.0 nM 5.09 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 ... 8691474
Dihydrofolate reductase IC50 = 8200.0 nM 5.09 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 8203.52 nM 5.09 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8691474 10.1021/jm950786p Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
8691474 10.1021/jm950786p Bifunctional dihydrofolate reductase-thymidylate synthase 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