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Compound Detail

CHEMBL77517

INDISULAM
🧪 Phase II
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🧪 Phase II
NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77517
Name INDISULAM
Phase Phase II
Structure Type MOL
InChI Key SETFNECMODOHTO-UHFFFAOYSA-N

Known Names

E-7070 E7070 Indisulam
32
Targets
247
Activities
3
Assay Types
0
PK Parameters
20
Publications
3
Known Names
10
Indications

Molecular Properties

385.9
MW (Da)
2.27
ALogP
4
HBA
3
HBD
122.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -sulam
USAN Year 2005

Extended Properties

Molecular Formula C14H12ClN3O4S2
MW 385.85
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.30

Indications

Breast Neoplasms Carcinoma, Renal Cell Colorectal Neoplasms Colorectal Neoplasms Kidney Neoplasms Leukemia Melanoma Neoplasms Neoplasms Stomach Neoplasms

Activity Summary

Ki 237 meas. best 8.52
IC50 9 meas. best 7.82
Kd 1 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.52 8.4745 3.0 11
Unchecked
CHEMBL612545
 Ki 8.09 6.5286 8.1 42
Carbonic anhydrase 2
CHEMBL205
 IC50 7.82 7.82 15.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.82 7.7777 15.0 64
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 7.82 7.82 15.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.64 7.64 23.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.62 7.62 24.0 32
Carbonic anhydrase 1
CHEMBL261
 Ki 7.52 7.5014 30.0 56
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 7.51 7.26 31.0 2
Carbonic anhydrase 1
CHEMBL261
 IC50 7.51 7.51 31.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 7.33 7.33 47.0 3
Carbonic anhydrase 4
CHEMBL281
 Ki 7.19 7.19 65.0 2
Carbonic anhydrase 4
CHEMBL281
 IC50 7.19 7.19 65.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 7.14 7.14 72.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.1 7.1 79.0 1
Carbonate dehydratase
CHEMBL3745586
 Ki 7.08 7.08 84.1 1
Carbonic anhydrase
CHEMBL6185
 Ki 7.03 7.03 94.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.98 6.98 104.0 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.91 6.91 122.0 2
Carbonic anhydrase
CHEMBL5931
 Ki 6.88 6.88 133.0 1
Unchecked
CHEMBL612545
 Kd 6.87 6.87 135.0 1
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 6.79 6.79 163.0 2
HCT-116
CHEMBL394
 IC50 6.68 5.61 210.0 2
AGAP002992-PA
CHEMBL3399914
 Ki 6.65 6.65 226.0 1
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 6.56 6.56 273.0 1
Protein cereblon
CHEMBL3763008
 IC50 6.44 6.44 360.0 1
Delta carbonic anhydrase
CHEMBL3097982
 Ki 6.43 6.43 375.0 1
Carbonic anhydrase
CHEMBL1649055
 Ki 6.41 6.41 394.0 1
Carbonic anhydrase
CHEMBL4211
 Ki 6.38 6.37 413.0 2
Astrosclerin-3
CHEMBL1944499
 Ki 6.37 6.37 423.0 1
P388
CHEMBL389
 IC50 6.23 6.22 590.0 2
Carbonic anhydrase 2
CHEMBL6068
 Ki 6.14 6.14 717.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.02 6.02 963.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 5.96 5.96 1090.0 2
Carbonic anhydrase 3
CHEMBL2885
 Ki 4.98 4.98 10400.0 1
MCF7
CHEMBL387
 IC50 4.44 4.44 36300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 3.0 nM 8.52 Inhibition of human CA 12 catalytic domain 30826507
Carbonic anhydrase 12 Ki = 3.4 nM 8.47 Inhibition of recombinant human transmembrane, tumor-associated form of carbonic... 25913118
Carbonic anhydrase 12 Ki = 3.4 nM 8.47 Inhibition of human cloned transmembrane tumor-associated catalytic domain of ca... 24871996
Carbonic anhydrase 12 Ki = 3.4 nM 8.47 Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydr... 24513184
Carbonic anhydrase 12 Ki = 3.4 nM 8.47 Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay 24291567
Carbonic anhydrase 12 Ki = 3.4 nM 8.47 Inhibition of human membrane bound carbonic anhydrase 12 preincubated for 15 min... 23965175
Carbonic anhydrase 12 Ki = 3.4 nM 8.47 Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated f... 21820216
Carbonic anhydrase 12 Ki = 3.4 nM 8.47 Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flo... 20554082
Carbonic anhydrase 12 Ki = 3.4 nM 8.47 Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated f... 20202722
Carbonic anhydrase 12 Ki = 3.4 nM 8.47 Inhibition constant against human carbonic anhydrase XII 15908204
Carbonic anhydrase 12 Ki = 3.4 nM 8.47 Inhibition of human cloned CA12 catalytic domain by CO2 hydration assay 16809036
Unchecked Ki = 8.1 nM 8.09 Inhibition of Vibrio cholerae alpha-carbonic anhydrase using CO2 as substrate pr... 26850377
Unchecked Ki = 8.1 nM 8.09 Inhibition of recombinant Vibrio cholerae carbonic anhydrase expressed in Escher... 23181552
Carbonic anhydrase 2 Ki = 15.0 nM 7.82 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by s... 23867389
Carbonic anhydrase 2 Ki = 15.0 nM 7.82 Inhibition of human CA2 cytosolic isoform after 15 mins by stopped-flow CO2 hydr... 24291567
Carbonic anhydrase 2 Ki = 15.0 nM 7.82 Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped-fl... 25882523
Carbonic anhydrase 2 Ki = 15.0 nM 7.82 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 24314394
Carbonic anhydrase 2 Ki = 15.0 nM 7.82 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins at r... 23965175
Carbonic anhydrase 2 Ki = 15.0 nM 7.82 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 23391336
Carbonic anhydrase 2 Ki = 15.0 nM 7.82 Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped fl... 22285172

Literature References

PubMed DOI Target Context # Activities
33069070 10.1016/j.bmc.2020.115712 RNA-binding protein 39 9
33069070 10.1016/j.bmc.2020.115712 Unchecked 8
25913118 10.1016/j.bmcl.2015.04.007 Unchecked 4
33069070 10.1016/j.bmc.2020.115712 VCaP 4
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
25773015 10.1016/j.bmc.2015.02.045 Unchecked 3
25129169 10.1016/j.bmc.2014.07.048 Unchecked 3
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2
19846301 10.1016/j.bmcl.2009.10.009 Carbonic anhydrase 2 2
26850377 10.1016/j.bmc.2016.01.037 Unchecked 2
26525863 10.1016/j.bmcl.2015.10.074 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
12383017 10.1021/jm0201060 HCT-116 2
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
17482815 10.1016/j.bmcl.2007.04.063 Unchecked 2
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2

Data from ChEMBL 36 via Core Engine