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Compound Detail

CHEMBL11185

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Cc1cc(=O)oc2cc(OS(N)(=O)=O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11185
Phase Preclinical
Structure Type MOL
InChI Key UFGBGFMPBMEVMI-UHFFFAOYSA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

255.2
MW (Da)
0.68
ALogP
5
HBA
1
HBD
99.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H9NO5S
MW 255.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.39

Activity Summary

IC50 14 meas. best 7.52
Ki 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.6 7.6 25.0 1
Steryl-sulfatase
CHEMBL3559
 IC50 7.52 5.8679 30.0 14

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 25.0 nM 7.6 Inhibition of recombinant human cytosolic isozyme CA II 16203142
Steryl-sulfatase IC50 = 30.0 nM 7.52 Inhibition of steroid sulfatase (unknown origin) 31255926
Steryl-sulfatase IC50 = 380.0 nM 6.42 Inhibitory activity against estrone sulfatase enzyme 10397493
Steryl-sulfatase IC50 = 380.0 nM 6.42 Tested for the inhibitory activity against Estrone Sulfatase 11714597
Steryl-sulfatase IC50 = 380.0 nM 6.42 Inhibitory activity against Estrone sulfatase (E1-STS) in MCF-7 breast cancer ce... 8691463
Steryl-sulfatase IC50 = 380.0 nM 6.42 Inhibition of STS activity in human MCF7 cells 25992880
Steryl-sulfatase IC50 = 380.0 nM 6.42 Inhibition of placental microsomal steroid sulfatase (unknown origin) 28152429
Steryl-sulfatase IC50 = 380.0 nM 6.42 Inhibition of STS in human MCF7 cells assessed as reduction in [3H]estradiol and... 35235747
Steryl-sulfatase IC50 = 1030.0 nM 5.99 Inhibition of human placental steroid sulfatase using p-nitrophenyl sulfate as s... -
Steryl-sulfatase IC50 = 2600.0 nM 5.58 Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental micro... 11992772
Steryl-sulfatase IC50 = 12000.0 nM 4.92 In vitro inhibition of estrone sulfatase. 11965370
Steryl-sulfatase IC50 = 12000.0 nM 4.92 Inhibition of Estrone sulfatase 11277533
Steryl-sulfatase IC50 = 12000.0 nM 4.92 Inhibitory activity against Estrone Sulfatase 12161140
Steryl-sulfatase IC50 = 12000.0 nM 4.92 Inhibition of estrone sulfatase (ES) 11549461
Steryl-sulfatase IC50 = 13800.0 nM 4.86 Inhibition of estrone sulfatase 14741252

Literature References

PubMed DOI Target Context # Activities
9544207 10.1021/jm970527v Steryl-sulfatase 6
11277533 10.1016/s0960-894x(01)00086-5 Steryl-sulfatase 3
11549461 10.1016/s0960-894x(01)00482-6 Steryl-sulfatase 3
12161140 10.1016/s0960-894x(02)00383-9 Steryl-sulfatase 3
8691463 10.1021/jm950931z Sulfotransferase 1E1 3
35235747 10.1021/acs.jmedchem.1c02220 Steryl-sulfatase 2
11965370 10.1016/s0960-894x(02)00137-3 Steryl-sulfatase 2
11992773 10.1016/s0960-894x(02)00170-1 Steryl-sulfatase 2
10853670 10.1016/s0960-894x(00)00144-x Steryl-sulfatase 2
14741252 10.1016/j.bmcl.2003.11.067 Steryl-sulfatase 2
14741252 10.1016/j.bmcl.2003.11.067 No relevant target 2
8691463 10.1021/jm950931z Steryl-sulfatase 1
8691463 10.1021/jm950931z Sulfotransferase 2A1 1
12161140 10.1016/s0960-894x(02)00383-9 No relevant target 1
11714597 10.1016/s0960-894x(01)00607-2 Steryl-sulfatase 1
11992772 10.1016/s0960-894x(02)00171-3 Steryl-sulfatase 1
10397493 10.1016/s0960-894x(99)00245-0 Steryl-sulfatase 1
11549461 10.1016/s0960-894x(01)00482-6 No relevant target 1
11992773 10.1016/s0960-894x(02)00170-1 No relevant target 1
16203142 10.1016/j.bmcl.2005.08.102 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine