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Compound Detail

CHEMBL281412

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CCc1nc(N)nc(N)c1-c1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL281412
Phase Preclinical
Structure Type MOL
InChI Key SRYOSRABCMAHOE-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
1.88
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.86
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 C13H16N4O
MW 244.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.58

Activity Summary

Ki 4 meas. best 9.05
IC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 9.05 8.105 0.9 4
Plasmodium falciparum
CHEMBL364
 IC50 6.52 6.52 300.0 1
Beta-N-acetyl-D-hexosaminidase-A/B
CHEMBL3038485
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 0.9 nM 9.05 Inhibition of the wild-type dihydrofolate reductase (DHFR) 11881993
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1.3 nM 8.89 Inhibition constant against Plasmodium falciparum dihydrofolate reductase 15293997
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 39.0 nM 7.41 Inhibition of the S108N mutant of dihydrofolate reductase (DHFR) 11881993
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 86.0 nM 7.07 Inhibition of the C59R+S108N mutant of dihydrofolate reductase (DHFR) 11881993
Plasmodium falciparum IC50 = 300.0 nM 6.52 In vitro antiplasmodial activity (IC50) against Plasmodium falciparum wtTM4/8.2 11881993
Beta-N-acetyl-D-hexosaminidase-A/B IC50 = 18000.0 nM 4.75 Inhibition of human placental HexA using pNPGlcNAc substrate 25984755

Literature References

PubMed DOI Target Context # Activities
11881993 10.1021/jm010131q Bifunctional dihydrofolate reductase-thymidylate synthase 9
11881993 10.1021/jm010131q Plasmodium falciparum 4
25984755 10.1021/jm5017895 ADMET 2
25984755 10.1021/jm5017895 Beta-hexosaminidase subunit alpha 2
15293997 10.1021/jm040769c Bifunctional dihydrofolate reductase-thymidylate synthase 1
25984755 10.1021/jm5017895 Beta-N-acetyl-D-hexosaminidase-A/B 1

Data from ChEMBL 36 via Core Engine