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Compound Detail

CHEMBL310671

SACCHARIN
🧪 Phase III
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🧪 Phase III
O=C1NS(=O)(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310671
Name SACCHARIN
Phase Phase III
Structure Type MOL
InChI Key CVHZOJJKTDOEJC-UHFFFAOYSA-N

Known Names

E-954(I) E954 INS NO.954(I) INS-954(I) NSC-5349 Saccharin Saccharinum
23
Targets
149
Activities
3
Assay Types
7
PK Parameters
20
Publications
7
Known Names
1
Indications

Molecular Properties

183.2
MW (Da)
0.12
ALogP
3
HBA
1
HBD
63.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C7H5NO3S
MW 183.19
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.98

Indications

Epilepsy

Activity Summary

Ki 146 meas. best 8.0
EC50 2 meas.
IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.0 8.0 10.0 3
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 7.39 7.39 40.3 2
Unchecked
CHEMBL612545
 Ki 7.17 5.8297 68.0 35
AGAP002992-PA
CHEMBL3399914
 Ki 7.02 7.02 95.3 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.0 6.9918 100.0 11
Carbonic anhydrase
CHEMBL1649055
 Ki 6.98 6.98 104.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.2 6.1988 633.0 8
Carbonic anhydrase
CHEMBL5337
 Ki 6.13 6.13 736.0 1
Astrosclerin-3
CHEMBL1944499
 Ki 6.12 6.12 751.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.11 6.11 773.0 1
Carbonic anhydrase 2
CHEMBL6068
 Ki 6.1 6.1 792.0 1
Carbonate dehydratase
CHEMBL3745586
 Ki 6.06 6.06 876.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.03 6.03 935.0 2
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 6.03 6.03 933.0 1
Cholinesterase
CHEMBL1914
 IC50 5.44 5.44 3600.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.29 5.2195 5180.0 40
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.14 5.14 7210.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.1 5.1 7920.0 2
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.1 5.1 7960.0 1
Delta carbonic anhydrase
CHEMBL3097982
 Ki 5.04 5.04 9200.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.0 5.0 10060.0 1
Carbonic anhydrase
CHEMBL5931
 Ki 4.9 4.9 12500.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.73 4.73 18540.0 29

Pharmacokinetic Data

Parameter Value Units Species
AUC 14034.38 ng.hr.mL-1 Mus musculus
CL 3.0 mL.min-1.g-1 Homo sapiens
Cmax 163327.69 nM Mus musculus
F 84.0 % Homo sapiens
Fu 0.37 - Homo sapiens
T1/2 1.11 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 10.0 nM 8.0 Inhibition of human recombinant carbonic anhydrase 7 expressed in Escherichia co... 24689792
Carbonic anhydrase 7 Ki = 10.0 nM 8.0 Inhibition of recombinant human carbonic anhydrase 7 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 7 Ki = 10.0 nM 8.0 Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by stopped flo... 27305384
Alpha carbonic anhydrase Ki = 40.3 nM 7.39 Inhibition of cloned Stylophora pistillata alpha-CA expressed in human HEK293 ce... 19520577
Alpha carbonic anhydrase Ki = 40.3 nM 7.39 Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydra... 21208801
Unchecked Ki = 68.0 nM 7.17 Inhibition of Vibrio cholerae beta carbonic anhydrase pre-incubated for 15 mins ... 33214843
AGAP002992-PA Ki = 95.3 nM 7.02 Inhibition of Anopheles gambiae carbonic anhydrase pre-incubated for 15 mins by ... 25882523
Carbonic anhydrase 9 Ki = 100.0 nM 7.0 Inhibition of recombinant human carbonic anhydrase 9 expressed in Escherichia co... 29266943
Carbonic anhydrase 9 Ki = 100.0 nM 7.0 Binding affinity to carbonic anhydrase 9 (unknown origin) expressed in Escherich... 30034596
Carbonic anhydrase 9 Ki = 103.0 nM 6.99 Inhibition of human CA IX by stopped flow CO2 hydrase assay 38308950
Carbonic anhydrase 9 Ki = 103.0 nM 6.99 Inhibition of human carbonic anhydrase 9 catalytic site preincubated for 15 mins... 27305384
Carbonic anhydrase 9 Ki = 103.0 nM 6.99 Inhibition of recombinant human carbonic anhydrase 9 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 9 Ki = 103.0 nM 6.99 Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO... 28416101
Carbonic anhydrase 9 Ki = 103.0 nM 6.99 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 26810710
Carbonic anhydrase 9 Ki = 103.0 nM 6.99 Inhibition of human recombinant CA9 by CO2 hydration stopped flow assay 18042384
Carbonic anhydrase 9 Ki = 103.0 nM 6.99 Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia co... 24689792
Carbonic anhydrase 9 Ki = 103.0 nM 6.99 Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay 24560739
Carbonic anhydrase 9 Ki = 103.0 nM 6.99 Inhibition of human esterase activity of carbonic anhydrase 9 using 4-nitropheny... 22974493
Carbonic anhydrase Ki = 104.0 nM 6.98 Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hyd... 21208801
Unchecked Ki = 273.0 nM 6.56 Inhibition of Porphyromonas gingivalis gamma carbonic anhydrase preincubated for... 26832216

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
24689792 10.1021/jm500255y Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
22579423 10.1016/j.bmcl.2012.04.076 Mus musculus 7
3965718 10.1021/jm00379a017 Homo sapiens 6
35786925 10.1021/acs.jmedchem.2c00336 ADMET 5
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
25129169 10.1016/j.bmc.2014.07.048 Unchecked 3
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
22386980 10.1016/j.bmc.2012.02.029 Carbonic anhydrase 2 3
25773015 10.1016/j.bmc.2015.02.045 Unchecked 3
28626531 10.1021/acsmedchemlett.7b00137 No relevant target 3
6827542 10.1021/jm00356a023 Mus musculus 3
25537270 10.1016/j.bmcl.2014.12.006 Cholinesterase 2
25537270 10.1016/j.bmcl.2014.12.006 Amyloid-beta precursor protein 2
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
7205872 10.1021/jm00133a009 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine