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Compound Detail

CHEMBL54618

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Nc1nc(N)c2nc(CNc3cccc(Cl)c3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54618
Phase Preclinical
Structure Type MOL
InChI Key UYTSDXNCTIAVMW-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

300.8
MW (Da)
2.45
ALogP
6
HBA
3
HBD
102.7
PSA (Ų)
0.69
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 C14H13ClN6
MW 300.75
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.34

Activity Summary

IC50 9 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 6.89 6.89 130.0 3
Dihydrofolate reductase
CHEMBL2363
 IC50 6.85 6.85 140.0 3
Dihydrofolate reductase
CHEMBL1926
 IC50 5.7 5.7 1999.9 2
Dihydrofolate reductase
CHEMBL2576
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 130.0 nM 6.89 Inhibitory activity against Toxoplasma gondii dihydrofolate reductase. 8627607
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 130.0 nM 6.89 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 129.99 nM 6.89 Inhibition of Toxoplasma gondii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 140.0 nM 6.85 Inhibitory activity against rat liver dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 140.0 nM 6.85 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 139.96 nM 6.85 Inhibition of rat liver dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 2000.0 nM 5.7 Inhibitory activity against Pneumocystis carinii dihydrofolate reductase. 8627607
Dihydrofolate reductase IC50 = 2000.0 nM 5.7 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188
Dihydrofolate reductase IC50 = 1999.86 nM 5.7 Inhibition of Pneumocystis carinii dihydrofolate reductase 15743188

Literature References

PubMed DOI Target Context # Activities
15743188 10.1021/jm040153n Dihydrofolate reductase 4
8627607 10.1021/jm950918e Dihydrofolate reductase 2
15743188 10.1021/jm040153n Bifunctional dihydrofolate reductase-thymidylate synthase 2
8627607 10.1021/jm950918e Bifunctional dihydrofolate reductase-thymidylate synthase 1
8627607 10.1021/jm950918e Unchecked 1
8627607 10.1021/jm950918e Dihydrofolate reductase; T. gondii vs rat 1

Data from ChEMBL 36 via Core Engine