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Compound Detail

CHEMBL67116

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O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2cccc3cccc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67116
Phase Preclinical
Structure Type MOL
InChI Key HCQHFJBXXMFZHF-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

437.3
MW (Da)
6.02
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H14Cl2O4
MW 437.28
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 0.26

Activity Summary

Ki 9 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.22 6.22 600.0 1
Thymidylate synthase
CHEMBL6137
 Ki 6.22 6.22 600.0 1
Thymidylate synthase
CHEMBL2555
 Ki 6.16 6.16 700.0 1
Thymidylate synthase
CHEMBL5328
 Ki 6.16 6.16 700.0 2
Dihydrofolate reductase
CHEMBL202
 Ki 5.28 5.28 5200.0 1
Thymidylate synthase
CHEMBL1952
 Ki 4.52 4.52 30000.0 2
Thymidylate synthase
CHEMBL4665
 Ki 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 600.0 nM 6.22 Inhibition of Escherichia coli thymidylate synthase 17004711
Unchecked Ki = 600.0 nM 6.22 Inhibition of Escherichia coli thymidylate synthase using N5,N10-methylene tetra... 21696158
Thymidylate synthase Ki = 700.0 nM 6.16 In vitro inhibition of Lactobacillus casei Thymidylate synthase. 10377217
Thymidylate synthase Ki = 700.0 nM 6.16 Inhibition of Lactobacillus casei thymidylate synthase 17004711
Thymidylate synthase Ki = 700.0 nM 6.16 Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene te... 21696158
Dihydrofolate reductase Ki = 5200.0 nM 5.28 Inhibition of human dihydrofolate reductase 17004711
Thymidylate synthase Ki = 30000.0 nM 4.52 Inhibition of human thymidylate synthase 17004711
Thymidylate synthase Ki = 30000.0 nM 4.52 Inhibition of human thymidylate synthase using N5,N10-methylene tetrahydrofolate... 21696158
Thymidylate synthase Ki = 35000.0 nM 4.46 Inhibition of Cryptococcus neoformans thymidylate synthase 17004711

Literature References

PubMed DOI Target Context # Activities
17004711 10.1021/jm051187d Staphylococcus epidermidis 11
17004711 10.1021/jm051187d Staphylococcus aureus 8
17004711 10.1021/jm051187d Listeria monocytogenes 7
17004711 10.1021/jm051187d Vero 6
10377217 10.1021/jm9900016 Thymidylate synthase 5
17004711 10.1021/jm051187d Enterococcus faecium 4
17004711 10.1021/jm051187d Thymidylate synthase 4
17004711 10.1021/jm051187d Unchecked 4
17004711 10.1021/jm051187d Staphylococcus haemolyticus 3
17004711 10.1021/jm051187d Escherichia coli 2
17004711 10.1021/jm051187d Enterococcus gallinarum 2
21696158 10.1021/jm2005018 Thymidylate synthase 2
10377217 10.1021/jm9900016 Streptococcus 2
10377217 10.1021/jm9900016 Staphylococcus aureus 2
17004711 10.1021/jm051187d Enterococcus faecalis 1
17004711 10.1021/jm051187d Dihydrofolate reductase 1
17004711 10.1021/jm051187d Staphylococcus saprophyticus 1
21696158 10.1021/jm2005018 Unchecked 1
10377217 10.1021/jm9900016 NON-PROTEIN TARGET 1
10377217 10.1021/jm9900016 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine