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Compound Detail

CHEMBL122708

EMATE
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C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122708
Name EMATE
Phase Preclinical
Structure Type MOL
InChI Key RVKFQAJIXCZXQY-CBZIJGRNSA-N
17
Targets
83
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
2.69
ALogP
4
HBA
1
HBD
86.5
PSA (Ų)
0.89
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 C18H23NO4S
MW 349.45
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.22

Activity Summary

IC50 61 meas. best 10.19
Ki 20 meas. best 8.0
EC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steryl-sulfatase
CHEMBL3559
 IC50 10.19 7.845 0.1 46
Carbonic anhydrase 2
CHEMBL205
 IC50 8.05 7.664 9.0 5
Carbonic anhydrase 2
CHEMBL205
 Ki 8.0 7.728 10.0 5
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.52 7.52 30.0 4
Carbonic anhydrase 1
CHEMBL261
 IC50 7.43 7.43 37.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.43 6.8 37.0 4
MCF7
CHEMBL387
 IC50 7.16 5.9 70.0 2
Steryl-sulfatase
CHEMBL3559
 Ki 6.33 6.21 470.0 4
MGC-803
CHEMBL3706566
 IC50 6.32 6.32 480.0 1
MKN-45
CHEMBL614354
 IC50 6.27 6.27 540.0 1
HeLa
CHEMBL399
 IC50 6.2 6.2 630.0 1
HepG2
CHEMBL395
 IC50 6.07 6.07 850.0 1
HCT-116
CHEMBL394
 IC50 6.05 6.05 900.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.98 5.98 1040.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.73 5.73 1860.0 1
Estrogen receptor
CHEMBL206
 EC50 5.58 5.58 2600.0 1
Estrogen receptor beta
CHEMBL242
 EC50 5.43 5.43 3700.0 1
Unchecked
CHEMBL612545
 IC50 5.3 5.3 5010.0 1
Carbonic anhydrase 3
CHEMBL1944498
 Ki 4.91 4.91 12420.0 1
Tubulin
CHEMBL2111354
 IC50 4.59 4.59 25900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steryl-sulfatase IC50 = 0.065 nM 10.19 Tested for the inhibitory activity against Estrone Sulfatase 11714597
Steryl-sulfatase IC50 = 0.065 nM 10.19 Inhibitory activity against estrone sulfatase enzyme 10397493
Steryl-sulfatase IC50 = 0.065 nM 10.19 Inhibitory concentration required to inhibit the enzyme estrone sulfatase was de... 11992773
Steryl-sulfatase IC50 = 0.065 nM 10.19 Inhibition of STS in human MCF7 cells 26163883
Steryl-sulfatase IC50 = 0.065 nM 10.19 Irreversible inhibition of estrone sulfatase in human MCF7 cells using [3H]estro... -
Steryl-sulfatase IC50 = 0.065 nM 10.19 Inhibition of STS in human MCF7 cells 28152429
Steryl-sulfatase IC50 = 0.065 nM 10.19 Inhibition of STS in human MCF7 cells assessed as reduction in [3H]estradiol and... 35235747
Steryl-sulfatase IC50 = 0.83 nM 9.08 Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate a... 22455789
Steryl-sulfatase IC50 = 0.9 nM 9.05 Inhibition of human placental estrone sulfatase expressed in HEK293 cells using ... 26974384
Steryl-sulfatase IC50 = 0.9 nM 9.05 Inhibition of human placental steroid sulfatase expressed in HEK293 cells using ... 31255926
Steryl-sulfatase IC50 = 1.6 nM 8.8 Inhibition of steroid sulfatase activity by the compound was determined in human... 11087571
Steryl-sulfatase IC50 = 1.6 nM 8.8 Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells usi... 26974384
Steryl-sulfatase IC50 = 2.1 nM 8.68 Compound was tested for its ability to inhibit human embryonal kidney cell deriv... 10377235
Steryl-sulfatase IC50 = 2.4 nM 8.62 Inhibition of steroid sulfatase activity by the compound was determined in human... 11087571
Steryl-sulfatase IC50 = 3.2 nM 8.49 Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate... 26974384
Steryl-sulfatase IC50 = 5.6 nM 8.25 Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS... 10377235
Steryl-sulfatase IC50 = 8.0 nM 8.1 Inhibition of steroid sulfatase (unknown origin) 31255926
Carbonic anhydrase 2 IC50 = 9.0 nM 8.05 Compound was tested for inhibition of human carbonic anhydrase (hCA II) 12617909
Steryl-sulfatase IC50 = 9.1 nM 8.04 Inhibition of placental microsomal estrone sulfatase (unknown origin) using [6,7... 26974384
Carbonic anhydrase 2 Ki = 10.0 nM 8.0 Inhibition against human carbonic anhydrase II 14684333

Literature References

PubMed DOI Target Context # Activities
25992880 10.1021/acs.jmedchem.5b00386 Rattus norvegicus 8
26974384 10.1016/j.ejmech.2016.02.054 Steryl-sulfatase 7
- 10.1016/S0960-894X(97)10167-6 Steryl-sulfatase 5
8295207 10.1021/jm00028a002 Steryl-sulfatase 5
22455789 10.1016/j.bmc.2012.03.007 Steryl-sulfatase 4
25992880 10.1021/acs.jmedchem.5b00386 Homo sapiens 4
31255926 10.1016/j.ejmech.2019.06.052 Rattus norvegicus 4
22455789 10.1016/j.bmc.2012.03.007 Rattus norvegicus 4
31255926 10.1016/j.ejmech.2019.06.052 Steryl-sulfatase 3
10447965 10.1021/jm980717l Steryl-sulfatase 3
11992773 10.1016/s0960-894x(02)00170-1 Steryl-sulfatase 3
12161140 10.1016/s0960-894x(02)00383-9 Steryl-sulfatase 3
14584960 10.1021/jm030926s MCF7 3
11549461 10.1016/s0960-894x(01)00482-6 Steryl-sulfatase 3
15686949 10.1016/j.bmcl.2004.11.069 Steryl-sulfatase 3
25992880 10.1021/acs.jmedchem.5b00386 Steryl-sulfatase 3
14552755 10.1016/j.bmcl.2003.08.019 Steryl-sulfatase 3
11277533 10.1016/s0960-894x(01)00086-5 Steryl-sulfatase 3
8691463 10.1021/jm950931z Sulfotransferase 1E1 2
15293998 10.1021/jm0407916 Steryl-sulfatase 2

Data from ChEMBL 36 via Core Engine