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Compound Detail

CHEMBL2179304

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Cc1ccc2c(n1)SCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179304
Phase Preclinical
Structure Type MOL
InChI Key BBYVQBNYXZIDGW-UHFFFAOYSA-N
15
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.50
ALogP
6
HBA
1
HBD
90.9
PSA (Ų)
0.76
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 C16H14N4O2S2
MW 358.45
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.61

Activity Summary

Ki 15 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.31 7.31 49.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 6.94 6.94 115.0 1
Carbonic anhydrase 2
CHEMBL6068
 Ki 6.84 6.84 144.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.81 6.81 155.0 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 6.62 6.62 241.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.07 6.07 844.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.04 6.04 912.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.0 6.0 992.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.49 5.49 3250.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.49 5.49 3270.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 5.33 5.33 4630.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.23 5.23 5870.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.12 5.12 7500.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.1 5.1 7900.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.09 5.09 8140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 49.0 nM 7.31 Inhibition of human recombinant full length CA2 pre-incubated for 15 mins by sto... 23067387
Beta-carbonic anhydrase 1 Ki = 115.0 nM 6.94 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 p... 23067387
Carbonic anhydrase 2 Ki = 144.0 nM 6.84 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3588c ... 23067387
Carbonic anhydrase 1 Ki = 155.0 nM 6.81 Inhibition of human recombinant full length CA1 pre-incubated for 15 mins by sto... 23067387
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 241.0 nM 6.62 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 p... 23067387
Carbonic anhydrase 14 Ki = 844.0 nM 6.07 Inhibition of human recombinant CA14 catalytic domain pre-incubated for 15 mins ... 23067387
Carbonic anhydrase 7 Ki = 912.0 nM 6.04 Inhibition of human recombinant full length CA7 pre-incubated for 15 mins by sto... 23067387
Carbonic anhydrase 5A, mitochondrial Ki = 992.0 nM 6.0 Inhibition of human recombinant full length CA5A pre-incubated for 15 mins by st... 23067387
Carbonic anhydrase 9 Ki = 3250.0 nM 5.49 Inhibition of human recombinant CA9 catalytic domain pre-incubated for 15 mins b... 23067387
Carbonic anhydrase 5B, mitochondrial Ki = 3270.0 nM 5.49 Inhibition of human recombinant full length CA5B pre-incubated for 15 mins by st... 23067387
Carbonic anhydrase 13 Ki = 4630.0 nM 5.33 Inhibition of human recombinant CA13 catalytic domain pre-incubated for 15 mins ... 23067387
Carbonic anhydrase 12 Ki = 5870.0 nM 5.23 Inhibition of human recombinant CA12 catalytic domain pre-incubated for 15 mins ... 23067387
Carbonic anhydrase 4 Ki = 7500.0 nM 5.12 Inhibition of human recombinant full length CA4 pre-incubated for 15 mins by sto... 23067387
Carbonic anhydrase 3 Ki = 7900.0 nM 5.1 Inhibition of human recombinant full length CA3 pre-incubated for 15 mins by sto... 23067387
Carbonic anhydrase 6 Ki = 8140.0 nM 5.09 Inhibition of human recombinant full length CA6 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