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Compound Detail

CHEMBL21690

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Nc1ncc(-c2ccccc2)c(N)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21690
Phase Preclinical
Structure Type MOL
InChI Key FUVWRUJASRBHEK-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

186.2
MW (Da)
1.31
ALogP
4
HBA
2
HBD
77.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H10N4
MW 186.22
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.55

Activity Summary

Ki 4 meas. best 7.38
IC50 2 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 7.38 7.1475 41.9 4
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 IC50 4.71 4.71 19400.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.68 4.68 20900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 41.9 nM 7.38 Inhibition of the wild-type dihydrofolate reductase (DHFR) 11881993
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 76.2 nM 7.12 Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR) 11881993
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 81.0 nM 7.09 Inhibition of the S108N mutant of dihydrofolate reductase (DHFR) 11881993
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 100.0 nM 7.0 Inhibition constant against Plasmodium falciparum dihydrofolate reductase 15293997
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 19400.0 nM 4.71 Antiplasmodial activity IC50 against Plasmodium falciparum K1CB1 DHFR double-mut... 11881993
Plasmodium falciparum IC50 = 20900.0 nM 4.68 In vitro antiplasmodial activity (IC50) against Plasmodium falciparum wtTM4/8.2 11881993

Literature References

PubMed DOI Target Context # Activities
11881993 10.1021/jm010131q Bifunctional dihydrofolate reductase-thymidylate synthase 9
11881993 10.1021/jm010131q Plasmodium falciparum 2
15293997 10.1021/jm040769c Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine