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Compound Detail

CHEMBL95567

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NNc1nc2ccccc2nc1NN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95567
Phase Preclinical
Structure Type MOL
InChI Key DKEMNWRTZHXCJR-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

190.2
MW (Da)
0.20
ALogP
6
HBA
4
HBD
101.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H10N6
MW 190.21
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.01

Activity Summary

Ki 7 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 6.1 5.3714 800.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 800.0 nM 6.1 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 2700.0 nM 5.57 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 3400.0 nM 5.47 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 3600.0 nM 5.44 Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolat... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 8600.0 nM 5.07 Inhibition constant against Plasmodium falciparum dihydrofolate reductase 15293997
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 9700.0 nM 5.01 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 11400.0 nM 4.94 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927

Literature References

PubMed DOI Target Context # Activities
12825927 10.1021/jm030781p Bifunctional dihydrofolate reductase-thymidylate synthase 6
15293997 10.1021/jm040769c Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine