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Compound Detail

CHEMBL95615

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C=CCNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95615
Phase Preclinical
Structure Type MOL
InChI Key WPRCJRKQJRLRHC-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.9
MW (Da)
1.84
ALogP
4
HBA
3
HBD
75.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17ClN4O2S
MW 376.87
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.41

Activity Summary

Ki 7 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 6.39 5.23 410.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 410.0 nM 6.39 Inhibition constant against Plasmodium falciparum dihydrofolate reductase 15293997
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 1700.0 nM 5.77 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 10000.0 nM 5.0 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 10600.0 nM 4.97 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 13000.0 nM 4.89 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 15200.0 nM 4.82 Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolat... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 17000.0 nM 4.77 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