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Compound Detail

CHEMBL518966

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CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518966
Phase Preclinical
Structure Type MOL
InChI Key IOHXXLQQJOJOLB-WXJBELMVSA-N
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
6.52
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.58
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 C29H38O2
MW 418.62
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.14

Activity Summary

IC50 10 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steryl-sulfatase
CHEMBL3559
 IC50 8.08 7.721 8.3 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steryl-sulfatase IC50 = 8.3 nM 8.08 Compound was tested for its ability to inhibit human embryonal kidney cell deriv... 10377235
Steryl-sulfatase IC50 = 12.0 nM 7.92 Steroid sulfatase activity was determined in human embryonic kidney (HEK)-293 ce... 11087571
Steryl-sulfatase IC50 = 12.0 nM 7.92 Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells usi... 26974384
Steryl-sulfatase IC50 = 13.0 nM 7.89 Steroid sulfatase activity was determined in human embryonic kidney (HEK)-293 ce... 11087571
Steryl-sulfatase IC50 = 14.0 nM 7.85 Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS... 10377235
Steryl-sulfatase IC50 = 28.0 nM 7.55 Inhibition of steroid sulfatase activity of JEG-3 cells 11087571
Steryl-sulfatase IC50 = 28.0 nM 7.55 Estrone sulfatase activity against homogenized human JEG-3 cells was determined ... 9873454
Steryl-sulfatase IC50 = 28.0 nM 7.55 Inhibition of sulfatase (unknown origin) 31129450
Steryl-sulfatase IC50 = 28.0 nM 7.55 Reversible inhibition of steroid sulfatase in human JEG3 cells using [3H] E1S as... 32122754
Steryl-sulfatase IC50 = 45.0 nM 7.35 Inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells using... 32122754

Literature References

PubMed DOI Target Context # Activities
11087571 10.1021/jm0001166 Steryl-sulfatase 3
21782294 10.1016/j.ejmech.2011.06.027 Steryl-sulfatase 3
10377235 10.1021/jm980677l Steryl-sulfatase 2
19128967 10.1016/j.bmcl.2008.12.047 Steryl-sulfatase 2
32122754 10.1016/j.bmc.2020.115368 Steryl-sulfatase 2
9873454 10.1016/s0960-894x(98)00330-8 Steryl-sulfatase 1
26974384 10.1016/j.ejmech.2016.02.054 Steryl-sulfatase 1
31129450 10.1016/j.ejmech.2019.05.023 Steryl-sulfatase 1

Data from ChEMBL 36 via Core Engine