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Quick search ChEMBL 36
Compound Detail

CHEMBL2252931

Diallate
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CC(C)N(C(=O)SC/C(Cl)=C/Cl)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2252931
Name Diallate
Phase Preclinical
Structure Type MOL
InChI Key SPANOECCGNXGNR-UITAMQMPSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

270.2
MW (Da)
4.28
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.76
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 C10H17Cl2NOS
MW 270.23
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.57

Activity Summary

IC50 8 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.7 4.5317 20000.0 6
Photosystem II protein D1
CHEMBL2366481
 IC50 4.12 4.06 75000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of Spinacia oleracea (spinach) chloroplast electron transport chain-m... 16660197
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of Spinacia oleracea (spinach) chloroplast electron transport chain-m... 16660197
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of Spinacia oleracea (spinach) chloroplast electron transport chain a... 16660197
Unchecked IC50 = 25000.0 nM 4.6 Inhibition of Spinacia oleracea (spinach) chloroplast electron transport chain-m... 16660197
Unchecked IC50 = 50000.0 nM 4.3 Inhibition of Spinacia oleracea (spinach) chloroplast electron transport chain-m... 16660197
Unchecked IC50 = 65000.0 nM 4.19 Inhibition of Spinacia oleracea (spinach) chloroplast electron transport chain-m... 16660197
Photosystem II protein D1 IC50 = 75000.0 nM 4.12 Inhibition of Spinacia oleracea (spinach) photosystem II assessed as electron fl... 16660197
Photosystem II protein D1 IC50 = 100000.0 nM 4.0 Inhibition of Spinacia oleracea (spinach) photosystem II mediated noncyclic phot... 16660197

Literature References

PubMed DOI Target Context # Activities
16660197 10.1104/pp.60.6.840 Unchecked 27
16660197 10.1104/pp.60.6.840 Photosystem II protein D1 4
16660197 10.1104/pp.60.6.840 Photosystem I iron-sulfur center 2

Data from ChEMBL 36 via Core Engine