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Compound Detail

CHEMBL114839

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Nc1nc(N)c2cc(NCc3cccc4c3CCCC4)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114839
Phase Preclinical
Structure Type MOL
InChI Key NRQMIDHBGFQNEV-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
3.29
ALogP
5
HBA
3
HBD
89.8
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 C19H21N5
MW 319.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.82

Activity Summary

IC50 7 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 7.05 7.025 90.0 2
Dihydrofolate reductase
CHEMBL1809
 IC50 6.82 6.82 150.0 1
Dihydrofolate reductase
CHEMBL2363
 IC50 6.72 6.72 190.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 6.22 6.22 600.0 1
Dihydrofolate reductase
CHEMBL1926
 IC50 6.14 6.14 720.0 1
Dihydrofolate reductase
CHEMBL2902
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 90.0 nM 7.05 Inhibition of recombinant Dihydrofolate reductase from Toxoplasma gondii (tgDHFR... 9719595
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 99.0 nM 7.0 Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDH... 9719595
Dihydrofolate reductase IC50 = 150.0 nM 6.82 Inhibitory activity against recombinant Dihydrofolate reductase from Escherichia... 9719595
Dihydrofolate reductase IC50 = 190.0 nM 6.72 Inhibitory activity against Dihydrofolate reductase from rat liver (rlDHFR) 9719595
Dihydrofolate reductase IC50 = 600.0 nM 6.22 Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHF... 9719595
Dihydrofolate reductase IC50 = 720.0 nM 6.14 Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (p... 9719595
Dihydrofolate reductase IC50 = 1800.0 nM 5.75 Inhibitory activity against Dihydrofolate reductase from Lactobacillus casei (lc... 9719595

Literature References

PubMed DOI Target Context # Activities
9719595 10.1021/jm980081y Dihydrofolate reductase 5
9719595 10.1021/jm980081y Bifunctional dihydrofolate reductase-thymidylate synthase 2

Data from ChEMBL 36 via Core Engine