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Compound Detail

CHEMBL3613783

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NS(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613783
Phase Preclinical
Structure Type MOL
InChI Key UVLCSZMJFKEEJN-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
1.93
ALogP
3
HBA
1
HBD
80.5
PSA (Ų)
0.92
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 C16H16N2O3S
MW 316.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.68

Activity Summary

Ki 10 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.17 8.17 6.8 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.07 8.07 8.5 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.03 8.03 9.4 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.41 7.41 39.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.11 7.11 78.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 6.8 nM 8.17 Inhibition of human recombinant full length carbonic anhydrase 2 preincubated fo... 26276436
Carbonic anhydrase 2 Ki = 6.8 nM 8.17 Inhibition of recombinant full length human carbonic anhydrase-2 assessed as red... 30530195
Carbonic anhydrase 7 Ki = 8.5 nM 8.07 Inhibition of human recombinant full length carbonic anhydrase 7 preincubated fo... 26276436
Carbonic anhydrase 7 Ki = 8.5 nM 8.07 Inhibition of recombinant full length human carbonic anhydrase-7 assessed as red... 30530195
Carbonic anhydrase 9 Ki = 9.4 nM 8.03 Inhibition of human recombinant full length carbonic anhydrase 9 preincubated fo... 26276436
Carbonic anhydrase 9 Ki = 9.4 nM 8.03 Inhibition of human carbonic anhydrase-9 catalytic domain assessed as reduction ... 30530195
Carbonic anhydrase 14 Ki = 39.0 nM 7.41 Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 1... 26276436
Carbonic anhydrase 14 Ki = 39.0 nM 7.41 Inhibition of human carbonic anhydrase-14 catalytic domain assessed as reduction... 30530195
Carbonic anhydrase 1 Ki = 78.6 nM 7.11 Inhibition of human recombinant full length carbonic anhydrase 1 preincubated fo... 26276436
Carbonic anhydrase 1 Ki = 78.6 nM 7.11 Inhibition of recombinant full length human carbonic anhydrase-1 assessed as red... 30530195

Literature References

PubMed DOI Target Context # Activities
26276436 10.1016/j.ejmech.2015.07.049 Carbonic anhydrase 14 1
26276436 10.1016/j.ejmech.2015.07.049 Carbonic anhydrase 9 1
26276436 10.1016/j.ejmech.2015.07.049 Carbonic anhydrase 7 1
26276436 10.1016/j.ejmech.2015.07.049 Carbonic anhydrase 2 1
26276436 10.1016/j.ejmech.2015.07.049 Carbonic anhydrase 1 1
30530195 10.1016/j.ejmech.2018.11.073 Carbonic anhydrase 1 1
30530195 10.1016/j.ejmech.2018.11.073 Carbonic anhydrase 2 1
30530195 10.1016/j.ejmech.2018.11.073 Carbonic anhydrase 7 1
30530195 10.1016/j.ejmech.2018.11.073 Carbonic anhydrase 9 1
30530195 10.1016/j.ejmech.2018.11.073 Carbonic anhydrase 12 1
30530195 10.1016/j.ejmech.2018.11.073 Carbonic anhydrase 14 1

Data from ChEMBL 36 via Core Engine