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Compound Detail

CHEMBL276734

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Nc1nc(N)c2c(CNc3cccc4ccccc34)c[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276734
Phase Preclinical
Structure Type MOL
InChI Key FPSHHFWSBQSORT-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
2.89
ALogP
5
HBA
4
HBD
105.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N6
MW 304.36
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.87

Activity Summary

IC50 12 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.96 5.96 1099.0 4
Dihydrofolate reductase
CHEMBL2363
 IC50 4.23 4.23 59300.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1100.0 nM 5.96 Inhibition against Dihydrofolate reductase in Toxoplasma gondii 9089339
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1100.0 nM 5.96 Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase 7783147
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1100.0 nM 5.96 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1099.01 nM 5.96 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 59300.0 nM 4.23 Inhibition against Dihydrofolate reductase in rat liver 9089339
Dihydrofolate reductase IC50 = 59300.0 nM 4.23 Inhibition of rat liver Dihydrofolate reductase 7783147
Dihydrofolate reductase IC50 = 59300.0 nM 4.23 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 59306.19 nM 4.23 Inhibition of rat liver dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
9089339 10.1021/jm960717q Dihydrofolate reductase 2
7783147 10.1021/jm00012a016 Dihydrofolate reductase 2
7783147 10.1021/jm00012a016 Unchecked 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
9089339 10.1021/jm960717q Bifunctional dihydrofolate reductase-thymidylate synthase 1
7783147 10.1021/jm00012a016 Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine