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Compound Detail

CHEMBL1209039

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NS(=O)(=O)c1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209039
Phase Preclinical
Structure Type MOL
InChI Key PBFBMBQOJPVXHB-UHFFFAOYSA-N
12
Targets
17
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
1.73
ALogP
6
HBA
2
HBD
115.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20N4O3S2
MW 356.47
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.62

Activity Summary

Ki 17 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.33 8.33 4.7 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 8.29 8.29 5.1 1
Carbonic anhydrase 2
CHEMBL205
 Ki 8.1 8.0833 8.0 3
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.32 7.32 48.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.3 7.3 49.5 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 6.83 6.83 147.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.47 6.455 340.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.4 6.4 401.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.38 6.38 413.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.38 6.38 416.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 6.14 6.14 719.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.04 6.04 921.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 4.7 nM 8.33 Inhibition of human recombinant carbonic anhydrase 12 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 14 Ki = 5.1 nM 8.29 Inhibition of human recombinant carbonic anhydrase 14 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of human CA2 21354674
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of human carbonic anhydrase-2 cytosolic isoform after 15 mins by Stop... 23490152
Carbonic anhydrase 2 Ki = 8.9 nM 8.05 Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 7 Ki = 48.0 nM 7.32 Inhibition of human recombinant carbonic anhydrase 7 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 9 Ki = 49.5 nM 7.3 Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 13 Ki = 147.0 nM 6.83 Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 1 Ki = 340.0 nM 6.47 Inhibition of human carbonic anhydrase-1 cytosolic isoform after 15 mins by Stop... 23490152
Carbonic anhydrase 1 Ki = 362.0 nM 6.44 Inhibition of human recombinant carbonic anhydrase 1 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 5A, mitochondrial Ki = 401.0 nM 6.4 Inhibition of human recombinant carbonic anhydrase 5a after 15 mins by stopped-f... 20605094
Carbonic anhydrase 4 Ki = 413.0 nM 6.38 Inhibition of human recombinant carbonic anhydrase 4 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 5B, mitochondrial Ki = 416.0 nM 6.38 Inhibition of human recombinant carbonic anhydrase 5b after 15 mins by stopped-f... 20605094
Carbonic anhydrase 15 Ki = 719.0 nM 6.14 Inhibition of mouse recombinant carbonic anhydrase 15 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 6 Ki = 921.0 nM 6.04 Inhibition of human recombinant carbonic anhydrase 6 after 15 mins by stopped-fl... 20605094

Literature References

PubMed DOI Target Context # Activities
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 12 1
23490152 10.1016/j.bmc.2013.02.022 Carbonic anhydrase 1 1
23490152 10.1016/j.bmc.2013.02.022 Carbonic anhydrase 2 1
23490152 10.1016/j.bmc.2013.02.022 Carbonic anhydrase 3 1
21354674 10.1016/j.ejmech.2011.01.047 Carbonic anhydrase 2 1
21354674 10.1016/j.ejmech.2011.01.047 Mus musculus 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 15 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 14 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 13 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 1 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 9 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 7 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 6 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 5B, mitochondrial 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 5A, mitochondrial 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 4 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 3 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine