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Compound Detail

CHEMBL473613

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COc1ccc(S(=O)(=O)n2ccc(-c3ccc4c(c3)CCC(C)(C)O4)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473613
Phase Preclinical
Structure Type MOL
InChI Key DYLGOXQLIURIPQ-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.90
ALogP
6
HBA
0
HBD
70.4
PSA (Ų)
0.67
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 C21H22N2O4S
MW 398.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.61

Activity Summary

EC50 2 meas. best 4.76
IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2
CHEMBL4100
 IC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 EC50 4.76 4.76 17218.0 1
H4
CHEMBL1075452
 EC50 4.36 4.36 43365.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 IC50 = 3000.0 nM 5.52 Inhibition of recombinant phospholipase C gamma2 expressed in baculovirus infect... 19303309
Unchecked EC50 = 17218.0 nM 4.76 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
H4 EC50 = 43365.0 nM 4.36 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Literature References

PubMed DOI Target Context # Activities
19303309 10.1016/j.bmc.2009.02.049 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2 2
22698703 10.1016/j.ejmech.2012.05.029 SN12C 1
27288184 10.1016/j.bmc.2016.05.061 MDA-MB-468 1
22698703 10.1016/j.ejmech.2012.05.029 OVCAR-5 1
22698703 10.1016/j.ejmech.2012.05.029 OVCAR-8 1
22698703 10.1016/j.ejmech.2012.05.029 NON-PROTEIN TARGET 1
22698703 10.1016/j.ejmech.2012.05.029 SK-OV-3 1
22698703 10.1016/j.ejmech.2012.05.029 786-0 1
22698703 10.1016/j.ejmech.2012.05.029 A498 1
22698703 10.1016/j.ejmech.2012.05.029 ACHN 1
22698703 10.1016/j.ejmech.2012.05.029 CAKI-1 1
22698703 10.1016/j.ejmech.2012.05.029 RXF 393 1
22698703 10.1016/j.ejmech.2012.05.029 TK-10 1
22698703 10.1016/j.ejmech.2012.05.029 UO-31 1
22698703 10.1016/j.ejmech.2012.05.029 PC-3 1
22698703 10.1016/j.ejmech.2012.05.029 MCF7 1
22698703 10.1016/j.ejmech.2012.05.029 MDA-MB-231 1
22698703 10.1016/j.ejmech.2012.05.029 Hs-578T 1
22698703 10.1016/j.ejmech.2012.05.029 BT-549 1
22698703 10.1016/j.ejmech.2012.05.029 T47D 1

Data from ChEMBL 36 via Core Engine