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Compound Detail

CHEMBL488025

EXISULIND
🧪 Phase III
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🧪 Phase III
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488025
Name EXISULIND
Phase Phase III
Structure Type MOL
InChI Key MVGSNCBCUWPVDA-MFOYZWKCSA-N

Known Names

Aptosyn Exisulind FGN-1 Prevatec Sulindac related compound b Sulindac sulfone Sulindac sulphone
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
7
Known Names
7
Indications

Molecular Properties

372.4
MW (Da)
4.03
ALogP
3
HBA
1
HBD
71.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -sulind

Extended Properties

Molecular Formula C20H17FO4S
MW 372.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.81

Indications

Carcinoma, Non-Small-Cell Lung Colorectal Neoplasms Lung Neoplasms Prostatic Neoplasms Prostatic Neoplasms, Castration-Resistant Breast Neoplasms Neoplasm Metastasis

Activity Summary

IC50 3 meas. best 6.57
Ki 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 6.57 6.57 269.0 1
Endothelin-1 receptor
CHEMBL252
 Ki 5.22 5.22 6064.0 1
Endothelin-1 receptor
CHEMBL252
 IC50 5.01 5.01 9853.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 4.86 4.86 13825.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 269.0 nM 6.57 DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde) -
Endothelin-1 receptor Ki = 6064.0 nM 5.22 DRUGMATRIX: Endothelin ETA radioligand binding (ligand: [125I] Endothelin-1) -
Endothelin-1 receptor IC50 = 9853.0 nM 5.01 DRUGMATRIX: Endothelin ETA radioligand binding (ligand: [125I] Endothelin-1) -
Mitogen-activated protein kinase 1 IC50 = 13825.0 nM 4.86 DRUGMATRIX: Protein Serine/Threonine Kinase, ERK2 enzyme inhibition (substrate: ... -

Literature References

PubMed DOI Target Context # Activities
19144452 10.1016/j.ejmech.2008.11.012 Mus musculus 3
24387865 10.1016/j.bmc.2013.12.014 PC-3 3
20014752 10.1021/tx900326k Hepatotoxicity 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
21383205 10.1124/dmd.110.037663 Brain 2
21383205 10.1124/dmd.110.037663 Skin 2
21383205 10.1124/dmd.110.037663 Liver 2
21383205 10.1124/dmd.110.037663 Plasma 2
20801552 10.1016/j.ejmech.2010.08.019 HUVEC 2
20801552 10.1016/j.ejmech.2010.08.019 MIA PaCa-2 2
20801552 10.1016/j.ejmech.2010.08.019 COLO 320 1
20801552 10.1016/j.ejmech.2010.08.019 NON-PROTEIN TARGET 1
17417631 10.1038/nchembio873 Unchecked 1
18457386 10.1021/jm7015683 ATP-binding cassette sub-family C member 2 1
18222570 10.1016/j.ejmech.2007.11.031 Peroxisome proliferator-activated receptor gamma 1
21383205 10.1124/dmd.110.037663 No relevant target 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
16455248 10.1016/j.bmcl.2006.01.033 Unchecked 1

Data from ChEMBL 36 via Core Engine