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Compound Detail

CHEMBL268177

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Nc1ccc(S(N)(=O)=O)cc1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268177
Phase Preclinical
Structure Type MOL
InChI Key HCODCRHNVCTCTR-UHFFFAOYSA-N
27
Targets
116
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

298.1
MW (Da)
0.52
ALogP
3
HBA
2
HBD
86.2
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 C6H7IN2O2S
MW 298.11
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -1.45

Activity Summary

Ki 114 meas. best 7.96
IC50 2 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.96 7.96 11.0 2
Unchecked
CHEMBL612545
 Ki 7.35 6.2 44.8 7
Carbonate dehydratase
CHEMBL3745586
 Ki 7.35 7.35 44.8 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 7.3 7.3 50.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 7.16 7.16 70.0 27
Carbonic anhydrase 15
CHEMBL5973
 Ki 7.14 7.14 72.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.1 7.1 79.0 1
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 7.05 7.05 88.3 2
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.9 6.47 125.0 2
Carbonic anhydrase 4
CHEMBL281
 Ki 6.9 6.9 125.0 8
Carbonic anhydrase
CHEMBL6185
 Ki 6.89 6.89 128.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.82 6.82 150.0 1
Carbonic anhydrase
CHEMBL3932
 Ki 6.55 6.365 280.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.54 6.54 285.0 7
Carbonic anhydrase
CHEMBL4211
 Ki 6.3 6.295 504.0 2
Carbonic anhydrase
CHEMBL1649055
 Ki 6.16 6.16 695.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.15 6.15 711.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 6.14 6.14 719.0 2
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 6.09 6.09 810.0 1
Carbonic anhydrase
CHEMBL5931
 Ki 6.01 6.01 976.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.99 5.99 1024.0 3
Carbonic anhydrase 2
CHEMBL205
 IC50 5.76 5.76 1730.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.48 5.48 3300.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.22 5.22 6000.0 25
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.11 5.11 7710.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 IC50 5.03 5.03 9400.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.03 5.03 9400.0 1
Carbonic anhydrase 2
CHEMBL6068
 Ki 4.49 4.49 32400.0 1
Carbonic anhydrase
CHEMBL3926
 Ki 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 11.0 nM 7.96 Inhibitory constant against catalytic domain of human carbonic anhydrase XII 16039848
Carbonic anhydrase 12 Ki = 11.0 nM 7.96 Ki value against human carbonic anhydrase XII (hCA XII) 15686894
Unchecked Ki = 44.8 nM 7.35 Inhibition of Sulfurihydrogenibium yellowstonense YO3AOP1 recombinant carbonic a... 22883029
Carbonate dehydratase Ki = 44.8 nM 7.35 Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic a... 26691758
Carbonic anhydrase 13 Ki = 50.0 nM 7.3 Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using C... 15203157
Carbonic anhydrase 13 Ki = 50.0 nM 7.3 Ki value against murine carbonic anhydrase XIII 15686895
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibitory activity against human recombinant cytosolic CA2 16302824
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH) 12747790
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibition of human carbonic anhydrase II (hCA II) 10843231
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Ki value against human carbonic anhydrase II (hCA II) 15686894
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibitory activity against human carbonic anhydrase II (hCAII) 15686931
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibitory activity against human carbonic anhydrase II (CA2) 10649985
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase... 16539401
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibitory activity against human recombinant carbonic anhydrase II (CA2) 10479300
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibitory activity against human carbonic anhydrase II (hCA II) by using estera... 15203157
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibition of cloned isozyme, human carbonic anhydrase II 11229775
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibition of human carbonic anhydrase II 12643899
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibitory activity against Human carbonic anhydrase II 11906288
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Ki value against human carbonic anhydrase II 15686895
Carbonic anhydrase 2 Ki = 70.0 nM 7.16 Inhibitory activity against human recombinant carbonic anhydrase II 10411484

Literature References

PubMed DOI Target Context # Activities
15546717 10.1016/j.bmcl.2004.09.085 Carbonic anhydrase 3
15686931 10.1016/j.bmcl.2004.12.009 Carbonic anhydrase 4 2
17482815 10.1016/j.bmcl.2007.04.063 Unchecked 2
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
19846301 10.1016/j.bmcl.2009.10.009 Carbonic anhydrase 2 2
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
12747790 10.1021/jm021123s Carbonic anhydrase 4 1
12565948 10.1016/s0960-894x(02)00954-x Carbonic anhydrase 4 1
12565948 10.1016/s0960-894x(02)00954-x Carbonic anhydrase 2 1
26691758 10.1016/j.bmcl.2015.11.104 Carbonic anhydrase, alpha family 1
12643899 10.1016/s0960-894x(03)00091-x Carbonic anhydrase 4 1
12643899 10.1016/s0960-894x(03)00091-x Carbonic anhydrase 2 1
12643899 10.1016/s0960-894x(03)00091-x Carbonic anhydrase 1 1
12747790 10.1021/jm021123s Carbonic anhydrase 9 1
12747790 10.1021/jm021123s Carbonic anhydrase 1 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 4 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 1 1
15149691 10.1016/j.bmcl.2004.03.099 Carbonic anhydrase 9 1
15203157 10.1016/j.bmcl.2004.04.106 Carbonic anhydrase 13 1
15203157 10.1016/j.bmcl.2004.04.106 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine