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Compound Detail

CHEMBL95783

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N/N=C(\S)Nc1ccc(OCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95783
Phase Preclinical
Structure Type MOL
InChI Key SSEUFZMKDSZKBU-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
2.84
ALogP
3
HBA
3
HBD
59.6
PSA (Ų)
0.26
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3OS
MW 273.36
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.13

Activity Summary

Ki 7 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 5.7 4.9071 2000.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 2000.0 nM 5.7 Inhibition constant against Plasmodium falciparum dihydrofolate reductase 15293997
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 5200.0 nM 5.28 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 13400.0 nM 4.87 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 13700.0 nM 4.86 Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolat... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 15400.0 nM 4.81 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 26500.0 nM 4.58 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 55600.0 nM 4.25 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