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Compound Detail

CHEMBL194399

ENDOSULFAN
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O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194399
Name ENDOSULFAN
Phase Preclinical
Structure Type MOL
InChI Key RDYMFSUJUZBWLH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

406.9
MW (Da)
3.69
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H6Cl6O3S
MW 406.93
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 0.48

Activity Summary

IC50 2 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL3072
 IC50 4.63 4.63 23442.3 1
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 4.32 4.32 48250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 23442.29 nM 4.63 Inhibitory concentration against recombinant rat androgen receptor expressed in ... 16134935
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 48250.0 nM 4.32 Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate asse... 18533708

Literature References

PubMed DOI Target Context # Activities
- 10.1016/j.cropro.2010.11.008 Oryza sativa 20
19548293 10.1002/ps.1807 Helicoverpa armigera 11
- 10.1016/j.cropro.2010.11.008 Sogatella furcifera 10
- 10.1016/j.cropro.2008.12.006 Helicoverpa armigera 7
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 1 2
18533708 10.1021/jm800054h 17-beta-hydroxysteroid dehydrogenase type 2 2
8917702 10.1006/taap.1996.0286 ATP-dependent translocase ABCB1 2
16134935 10.1021/jm050403f Androgen receptor 1
- 10.1016/j.cropro.2008.12.006 Unchecked 1
- 10.1016/j.cropro.2008.12.006 Earias 1
21800409 10.1002/ps.2242 Drosophila suzukii 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1

Data from ChEMBL 36 via Core Engine