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Compound Detail

CHEMBL1232755

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NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1232755
Phase Preclinical
Structure Type MOL
InChI Key ZXJGFVGTIKDQMI-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

589.6
MW (Da)
4.15
ALogP
7
HBA
5
HBD
172.0
PSA (Ų)
0.14
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H23N3O7S2
MW 589.65
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.55

Activity Summary

Ki 16 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.3 8.3 5.0 3
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.75 7.75 18.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.62 7.62 24.0 4
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.48 7.48 33.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.35 7.35 45.0 3
Carbonic anhydrase 1
CHEMBL261
 Ki 5.89 5.89 1300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 5.0 nM 8.3 Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 min... 23965175
Carbonic anhydrase 12 Ki = 5.0 nM 8.3 Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydr... 24513184
Carbonic anhydrase 12 Ki = 5.0 nM 8.3 Inhibition of human carbonic anhydrase-12 preincubated for 15 mins by stopped fl... 26682703
Carbonic anhydrase 7 Ki = 18.0 nM 7.75 Inhibition of human cytosolic carbonic anhydrase 7 preincubated for 15 mins at r... 23965175
Carbonic anhydrase 7 Ki = 18.0 nM 7.75 Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by... 24287559
Carbonic anhydrase 9 Ki = 24.0 nM 7.62 Inhibition of human membrane bound carbonic anhydrase 9 preincubated for 15 mins... 23965175
Carbonic anhydrase 9 Ki = 24.0 nM 7.62 Inhibition of CA9 (unknown origin) 24291567
Carbonic anhydrase 9 Ki = 24.0 nM 7.62 Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydra... 24513184
Carbonic anhydrase 9 Ki = 24.0 nM 7.62 Inhibition of human carbonic anhydrase-9 preincubated for 15 mins by stopped flo... 26682703
Carbonic anhydrase 14 Ki = 33.0 nM 7.48 Inhibition of human carbonic anhydrase-14 preincubated for 15 mins by stopped fl... 26682703
Carbonic anhydrase 2 Ki = 45.0 nM 7.35 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at r... 23965175
Carbonic anhydrase 2 Ki = 45.0 nM 7.35 Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration... 24513184
Carbonic anhydrase 2 Ki = 45.0 nM 7.35 Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped flo... 26682703
Carbonic anhydrase 1 Ki = 1300.0 nM 5.89 Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins at r... 23965175
Carbonic anhydrase 1 Ki = 1300.0 nM 5.89 Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration... 24513184
Carbonic anhydrase 1 Ki = 1300.0 nM 5.89 Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped flo... 26682703

Literature References

PubMed DOI Target Context # Activities
24513184 10.1016/j.bmc.2014.01.031 Unchecked 2
24513184 10.1016/j.bmc.2014.01.031 Carbonic anhydrase 12 1
26682703 10.1016/j.bmc.2015.11.031 Carbonic anhydrase 14 1
26682703 10.1016/j.bmc.2015.11.031 Carbonic anhydrase 12 1
26682703 10.1016/j.bmc.2015.11.031 Carbonic anhydrase 9 1
26682703 10.1016/j.bmc.2015.11.031 Carbonic anhydrase 2 1
26682703 10.1016/j.bmc.2015.11.031 Carbonic anhydrase 1 1
24513184 10.1016/j.bmc.2014.01.031 Carbonic anhydrase 1 1
24513184 10.1016/j.bmc.2014.01.031 Carbonic anhydrase 2 1
24513184 10.1016/j.bmc.2014.01.031 Carbonic anhydrase 9 1
23965175 10.1016/j.bmc.2013.07.044 Unchecked 1
24291567 10.1016/j.ejmech.2013.10.081 Carbonic anhydrase 9 1
24287559 10.1016/j.ejmech.2013.10.071 Carbonic anhydrase 7 1
23965175 10.1016/j.bmc.2013.07.044 Carbonic anhydrase 1 1
23965175 10.1016/j.bmc.2013.07.044 Carbonic anhydrase 2 1
23965175 10.1016/j.bmc.2013.07.044 Carbonic anhydrase 7 1
23965175 10.1016/j.bmc.2013.07.044 Carbonic anhydrase 9 1
23965175 10.1016/j.bmc.2013.07.044 Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine