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Compound Detail

CHEMBL3099281

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Nc1ccc(S(N)(=O)=O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099281
Phase Preclinical
Structure Type MOL
InChI Key SFCUESWCLXDTCC-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

173.2
MW (Da)
-0.69
ALogP
4
HBA
2
HBD
99.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H7N3O2S
MW 173.20
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -1.27

Activity Summary

Ki 10 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.94 6.94 114.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.87 6.87 135.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 6.81 6.81 155.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.6 6.6 253.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.55 6.55 279.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.91 5.91 1230.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.27 5.27 5320.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.02 5.02 9540.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.61 4.61 24700.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 4.51 4.51 30650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 114.0 nM 6.94 Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration ... 24300919
Carbonic anhydrase 7 Ki = 135.0 nM 6.87 Inhibition of human CA7 preincubated for 15 mins by stopped-flow CO2 hydration m... 24300919
Carbonic anhydrase 13 Ki = 155.0 nM 6.81 Inhibition of human CA13 preincubated for 15 mins by stopped-flow CO2 hydration ... 24300919
Carbonic anhydrase 2 Ki = 253.0 nM 6.6 Inhibition of human CA2 cytosolic isoform preincubated for 15 mins by stopped-fl... 24300919
Carbonic anhydrase 9 Ki = 279.0 nM 6.55 Inhibition of human CA9 preincubated for 15 mins by stopped-flow CO2 hydration m... 24300919
Carbonic anhydrase 6 Ki = 1230.0 nM 5.91 Inhibition of human CA6 preincubated for 15 mins by stopped-flow CO2 hydration m... 24300919
Carbonic anhydrase 14 Ki = 5320.0 nM 5.27 Inhibition of human CA14 preincubated for 15 mins by stopped-flow CO2 hydration ... 24300919
Carbonic anhydrase 4 Ki = 9540.0 nM 5.02 Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration m... 24300919
Carbonic anhydrase 1 Ki = 24700.0 nM 4.61 Inhibition of human CA1 cytosolic isoform preincubated for 15 mins by stopped-fl... 24300919
Carbonic anhydrase 5A, mitochondrial Ki = 30650.0 nM 4.51 Inhibition of human mitochondrial CA5A preincubated for 15 mins by stopped-flow ... 24300919

Literature References

PubMed DOI Target Context # Activities
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 14 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 13 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 12 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 9 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 7 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 6 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 5A, mitochondrial 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 4 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 3 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 2 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine