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Compound Detail

CHEMBL2179307

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NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(Cl)cc2SC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179307
Phase Preclinical
Structure Type MOL
InChI Key OEZYKWLLDKHTRE-UHFFFAOYSA-N
15
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

377.9
MW (Da)
3.45
ALogP
5
HBA
1
HBD
78.0
PSA (Ų)
0.74
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 C16H12ClN3O2S2
MW 377.88
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.77

Activity Summary

Ki 15 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.54 7.54 29.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.67 6.67 212.0 1
Carbonic anhydrase 2
CHEMBL6068
 Ki 6.63 6.63 235.0 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 6.5 6.5 316.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 6.38 6.38 412.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.36 6.36 440.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.22 6.22 602.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.1 6.1 797.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.73 5.73 1845.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 5.55 5.55 2810.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.5 5.5 3140.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.25 5.25 5620.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.14 5.14 7200.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.03 5.03 9280.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 29.0 nM 7.54 Inhibition of human recombinant full length CA2 pre-incubated for 15 mins by sto... 23067387
Carbonic anhydrase 1 Ki = 212.0 nM 6.67 Inhibition of human recombinant full length CA1 pre-incubated for 15 mins by sto... 23067387
Carbonic anhydrase 2 Ki = 235.0 nM 6.63 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3588c ... 23067387
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 316.0 nM 6.5 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 p... 23067387
Beta-carbonic anhydrase 1 Ki = 412.0 nM 6.38 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 p... 23067387
Carbonic anhydrase 5A, mitochondrial Ki = 440.0 nM 6.36 Inhibition of human recombinant full length CA5A pre-incubated for 15 mins by st... 23067387
Carbonic anhydrase 7 Ki = 602.0 nM 6.22 Inhibition of human recombinant full length CA7 pre-incubated for 15 mins by sto... 23067387
Carbonic anhydrase 14 Ki = 797.0 nM 6.1 Inhibition of human recombinant CA14 catalytic domain pre-incubated for 15 mins ... 23067387
Carbonic anhydrase 9 Ki = 1845.0 nM 5.73 Inhibition of human recombinant CA9 catalytic domain pre-incubated for 15 mins b... 23067387
Carbonic anhydrase 13 Ki = 2810.0 nM 5.55 Inhibition of human recombinant CA13 catalytic domain pre-incubated for 15 mins ... 23067387
Carbonic anhydrase 5B, mitochondrial Ki = 3140.0 nM 5.5 Inhibition of human recombinant full length CA5B pre-incubated for 15 mins by st... 23067387
Carbonic anhydrase 12 Ki = 5620.0 nM 5.25 Inhibition of human recombinant CA12 catalytic domain pre-incubated for 15 mins ... 23067387
Carbonic anhydrase 4 Ki = 7200.0 nM 5.14 Inhibition of human recombinant full length CA4 pre-incubated for 15 mins by sto... 23067387
Carbonic anhydrase 6 Ki = 9280.0 nM 5.03 Inhibition of human recombinant full length CA6 pre-incubated for 15 mins by sto... 23067387
Carbonic anhydrase 3 Ki = 32000.0 nM 4.5 Inhibition of human recombinant full length CA3 pre-incubated for 15 mins by sto... 23067387

Literature References

PubMed DOI Target Context # Activities
23067387 10.1021/jm300878g Carbonic anhydrase 2 2
23067387 10.1021/jm300878g Prostaglandin G/H synthase 2 1
23067387 10.1021/jm300878g PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 1
23067387 10.1021/jm300878g Beta-carbonic anhydrase 1 1
23067387 10.1021/jm300878g Carbonic anhydrase 14 1
23067387 10.1021/jm300878g Carbonic anhydrase 13 1
23067387 10.1021/jm300878g Carbonic anhydrase 12 1
23067387 10.1021/jm300878g Carbonic anhydrase 9 1
23067387 10.1021/jm300878g Carbonic anhydrase 7 1
23067387 10.1021/jm300878g Carbonic anhydrase 6 1
23067387 10.1021/jm300878g Carbonic anhydrase 5B, mitochondrial 1
23067387 10.1021/jm300878g Carbonic anhydrase 5A, mitochondrial 1
23067387 10.1021/jm300878g Carbonic anhydrase 4 1
23067387 10.1021/jm300878g Carbonic anhydrase 3 1
23067387 10.1021/jm300878g Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine