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Compound Detail

CHEMBL51668

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NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51668
Phase Preclinical
Structure Type MOL
InChI Key DTWPVNTYGDBHCV-UHFFFAOYSA-N
7
Targets
36
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
-0.05
ALogP
5
HBA
3
HBD
149.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N3O5S2
MW 383.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.04

Activity Summary

Ki 36 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.3 8.3 5.0 11
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.92 7.7783 12.0 6
Carbonic anhydrase 4
CHEMBL281
 Ki 7.89 7.89 13.0 3
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.89 7.89 13.0 1
Unchecked
CHEMBL612545
 Ki 7.57 7.1375 27.0 4
Astrosclerin-3
CHEMBL1944499
 Ki 7.47 7.47 34.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.4 7.4 40.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 5.0 nM 8.3 Binding affinity against human carbonic anhydrase II (hCA -II) 11425561
Carbonic anhydrase 2 Ki = 5.0 nM 8.3 Compound was evaluated for inhibition against human carbonic anhydrase II 14684331
Carbonic anhydrase 2 Ki = 5.0 nM 8.3 Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped fl... 22285172
Carbonic anhydrase 2 Ki = 5.0 nM 8.3 Inhibition of human recombinant carbonic anhydrase 2 at pH 7.5 by stopped flow C... 21757360
Carbonic anhydrase 2 Ki = 5.0 nM 8.3 Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5 21251841
Carbonic anhydrase 2 Ki = 5.0 nM 8.3 Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped fl... 20580561
Carbonic anhydrase 2 Ki = 5.0 nM 8.3 Inhibition of human carbonic anhydrase 2 20478708
Carbonic anhydrase 2 Ki = 5.0 nM 8.3 Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay 19053764
Carbonic anhydrase 2 Ki = 5.0 nM 8.3 Inhibition of cloned human carbonic anhydrase II 16134940
Carbonic anhydrase 2 Ki = 5.0 nM 8.3 Inhibitory activity against human Carbonic anhydrase II (hCA II) 16168653
Carbonic anhydrase 2 Ki = 5.0 nM 8.3 Inhibitory activity against human carbonic anhydrase II (hCA II) 12873509
Carbonic anhydrase 9 Ki = 12.0 nM 7.92 Inhibitory activity against human Carbonic anhydrase IX (hCA IX) 16168653
Carbonic anhydrase 4 Ki = 13.0 nM 7.89 Compound was evaluated for inhibition against bovine carbonic anhydrase IV 14684331
Carbonic anhydrase 4 Ki = 13.0 nM 7.89 Compound was evaluated for binding affinity against bovine carbonic anhydrase IV... 11425561
Carbonic anhydrase 4 Ki = 13.0 nM 7.89 Inhibitory activity against Carbonic anhydrase IV 12873509
Carbonic anhydrase 12 Ki = 13.0 nM 7.89 Inhibitory activity against human Carbonic anhydrase XII (hCA XII) 16168653
Carbonic anhydrase 9 Ki = 18.0 nM 7.75 Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped fl... 20580561
Carbonic anhydrase 9 Ki = 18.0 nM 7.75 Inhibition of catalytic domain of human recombinant carbonic anhydrase IX 16134940
Carbonic anhydrase 9 Ki = 18.0 nM 7.75 Inhibition of human carbonic anhydrase 9 20478708
Carbonic anhydrase 9 Ki = 18.0 nM 7.75 Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydrase... 19053764

Literature References

PubMed DOI Target Context # Activities
11425561 10.1016/s0960-894x(01)00303-1 Oryctolagus cuniculus 10
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2
11425561 10.1016/s0960-894x(01)00303-1 ADMET 2
12873509 10.1016/s0960-894x(03)00508-0 Carbonic anhydrase 2 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 12 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 9 1
22285172 10.1016/j.bmc.2012.01.007 Carbonic anhydrase 2 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 1 1
12873509 10.1016/s0960-894x(03)00508-0 Oryctolagus cuniculus 1
12873509 10.1016/s0960-894x(03)00508-0 ADMET 1
12873509 10.1016/s0960-894x(03)00508-0 No relevant target 1
12873509 10.1016/s0960-894x(03)00508-0 Carbonic anhydrase 4 1
14684331 10.1016/j.bmcl.2003.09.062 Carbonic anhydrase 1 1
11425561 10.1016/s0960-894x(01)00303-1 No relevant target 1
11425561 10.1016/s0960-894x(01)00303-1 Carbonic anhydrase 4 1
11425561 10.1016/s0960-894x(01)00303-1 Carbonic anhydrase 2 1
11425561 10.1016/s0960-894x(01)00303-1 Carbonic anhydrase 1 1
14684331 10.1016/j.bmcl.2003.09.062 Carbonic anhydrase 9 1
14684331 10.1016/j.bmcl.2003.09.062 Carbonic anhydrase 4 1

Data from ChEMBL 36 via Core Engine