Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL95725

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)c1sccc1-c1ccc(/C(C)=N/NC(N)=O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95725
Phase Preclinical
Structure Type MOL
InChI Key AFCQMXUQLBHIRF-VIZOYTHASA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
2.19
ALogP
6
HBA
2
HBD
106.9
PSA (Ų)
0.51
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 C13H13N3O4S
MW 307.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.64

Activity Summary

Ki 7 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 5.38 4.9343 4200.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 4200.0 nM 5.38 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 7500.0 nM 5.12 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 9700.0 nM 5.01 Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolat... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 15300.0 nM 4.82 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 16000.0 nM 4.8 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 19700.0 nM 4.71 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 20000.0 nM 4.7 Inhibition constant against Plasmodium falciparum dihydrofolate reductase 15293997

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