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Compound Detail

CHEMBL1209038

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NS(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209038
Phase Preclinical
Structure Type MOL
InChI Key NBKDQESIWDNDOT-UHFFFAOYSA-N
12
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
1.34
ALogP
6
HBA
2
HBD
115.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18N4O3S2
MW 342.45
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.67

Activity Summary

Ki 20 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.55 8.55 2.8 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.19 8.19 6.4 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 8.12 8.12 7.5 1
Carbonic anhydrase 2
CHEMBL205
 Ki 8.0 7.9733 10.0 3
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.46 7.46 35.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 6.93 6.93 118.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.46 6.46 349.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.36 6.36 440.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.35 6.35 448.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 6.19 6.19 652.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.12 6.12 765.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.07 6.0567 850.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 2.8 nM 8.55 Inhibition of human recombinant carbonic anhydrase 12 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 9 Ki = 6.4 nM 8.19 Inhibition of human recombinant carbonic anhydrase 9 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 9 Ki = 6.4 nM 8.19 Inhibition of recombinant human CA9 expressed in Escherichia coli BL21 preincuba... 33085484
Carbonic anhydrase 14 Ki = 7.5 nM 8.12 Inhibition of human recombinant carbonic anhydrase 14 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 2 Ki = 10.0 nM 8.0 Inhibition of human carbonic anhydrase-2 cytosolic isoform after 15 mins by Stop... 23490152
Carbonic anhydrase 2 Ki = 11.0 nM 7.96 Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 2 Ki = 11.0 nM 7.96 Inhibition of recombinant human CA2 expressed in Escherichia coli BL21 preincuba... 33085484
Carbonic anhydrase 7 Ki = 35.0 nM 7.46 Inhibition of human recombinant carbonic anhydrase 7 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 13 Ki = 118.0 nM 6.93 Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 4 Ki = 349.0 nM 6.46 Inhibition of human recombinant carbonic anhydrase 4 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 4 Ki = 349.0 nM 6.46 Inhibition of recombinant human CA4 expressed in Escherichia coli BL21 preincuba... 33085484
Carbonic anhydrase 5B, mitochondrial Ki = 440.0 nM 6.36 Inhibition of human recombinant carbonic anhydrase 5b after 15 mins by stopped-f... 20605094
Carbonic anhydrase 5A, mitochondrial Ki = 448.0 nM 6.35 Inhibition of human recombinant carbonic anhydrase 5a after 15 mins by stopped-f... 20605094
Carbonic anhydrase 15 Ki = 652.0 nM 6.19 Inhibition of mouse recombinant carbonic anhydrase 15 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 6 Ki = 765.0 nM 6.12 Inhibition of human recombinant carbonic anhydrase 6 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 1 Ki = 850.0 nM 6.07 Inhibition of human carbonic anhydrase-1 cytosolic isoform after 15 mins by Stop... 23490152
Carbonic anhydrase 1 Ki = 883.0 nM 6.05 Inhibition of human recombinant carbonic anhydrase 1 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 1 Ki = 883.0 nM 6.05 Inhibition of recombinant human CA1 expressed in Escherichia coli BL21 preincuba... 33085484

Literature References

PubMed DOI Target Context # Activities
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 13 1
33085484 10.1021/acs.jmedchem.0c01390 Carbonic anhydrase 9 1
33085484 10.1021/acs.jmedchem.0c01390 Carbonic anhydrase 4 1
33085484 10.1021/acs.jmedchem.0c01390 Carbonic anhydrase 2 1
33085484 10.1021/acs.jmedchem.0c01390 Carbonic anhydrase 1 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
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 1 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 12 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