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Compound Detail

CHEMBL283695

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CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283695
Phase Preclinical
Structure Type MOL
InChI Key NQRKKQKMTGLNOZ-XBWDGYHZSA-N
10
Targets
40
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
-0.82
ALogP
7
HBA
2
HBD
118.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H22N2O7S
MW 338.38
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.80

Activity Summary

Ki 38 meas. best 7.68
Kd 2 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.68 7.68 21.0 3
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.6 7.6 25.0 3
Carbonic anhydrase 13
CHEMBL2186
 Ki 7.52 7.52 30.0 3
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.5 7.5 32.0 3
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.46 7.46 35.0 3
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.03 6.03 941.0 3
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.73 5.73 1875.0 4
Carbonic anhydrase 2
CHEMBL205
 Ki 5.67 5.67 2135.0 4
Carbonic anhydrase 1
CHEMBL261
 Ki 5.46 5.46 3450.0 4
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.34 5.34 4580.0 4
Carbonic anhydrase 2
CHEMBL205
 Kd 4.6 4.6 25000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5B, mitochondrial Ki = 21.0 nM 7.68 Inhibition of human cloned CA5B by stopped-flow CO2 hydration method 17125255
Carbonic anhydrase 5B, mitochondrial Ki = 21.0 nM 7.68 Inhibition of human carbonic anhydrase 5B 17475500
Carbonic anhydrase 5B, mitochondrial Ki = 21.0 nM 7.68 Inhibition of full length human carbonic anhydrase 5b preincubated for 15 mins b... 20472429
Carbonic anhydrase 14 Ki = 25.0 nM 7.6 Inhibition of human cloned CA14 by stopped-flow CO2 hydration method 17125255
Carbonic anhydrase 14 Ki = 25.0 nM 7.6 Inhibition of human carbonic anhydrase 14 17475500
Carbonic anhydrase 14 Ki = 25.0 nM 7.6 Inhibition of full length human carbonic anhydrase 14 preincubated for 15 mins b... 20472429
Carbonic anhydrase 13 Ki = 30.0 nM 7.52 Inhibition of murine CA13 by stopped-flow CO2 hydration method 17125255
Carbonic anhydrase 13 Ki = 30.0 nM 7.52 Inhibition of mouse carbonic anhydrase 13 17475500
Carbonic anhydrase 13 Ki = 30.0 nM 7.52 Inhibition of full length mouse carbonic anhydrase 13 preincubated for 15 mins b... 20472429
Carbonic anhydrase 5A, mitochondrial Ki = 32.0 nM 7.5 Inhibition of human cloned CA5A by stopped-flow CO2 hydration method 17125255
Carbonic anhydrase 5A, mitochondrial Ki = 32.0 nM 7.5 Inhibition of human carbonic anhydrase 5A 17475500
Carbonic anhydrase 5A, mitochondrial Ki = 32.0 nM 7.5 Inhibition of full length human carbonic anhydrase 5a preincubated for 15 mins b... 20472429
Carbonic anhydrase 7 Ki = 35.0 nM 7.46 Inhibition of full length human carbonic anhydrase 7 preincubated for 15 mins by... 20472429
Carbonic anhydrase 7 Ki = 35.0 nM 7.46 Inhibition of human carbonic anhydrase 7 17475500
Carbonic anhydrase 7 Ki = 35.0 nM 7.46 Inhibition of human cloned CA7 by stopped-flow CO2 hydration method 17125255
Carbonic anhydrase 4 Ki = 941.0 nM 6.03 Inhibition of human carbonic anhydrase 4 17475500
Carbonic anhydrase 4 Ki = 941.0 nM 6.03 Inhibition of full length human carbonic anhydrase 4 preincubated for 15 mins by... 20472429
Carbonic anhydrase 4 Ki = 941.0 nM 6.03 Inhibition of human cloned CA4 by stopped-flow CO2 hydration method 17125255
Carbonic anhydrase 12 Ki = 1875.0 nM 5.73 Inhibition of human recombinant transmembrane carbonic anhydrase 12-mediated CO2... 21723123
Carbonic anhydrase 12 Ki = 1875.0 nM 5.73 Inhibition of human carbonic anhydrase 12 17475500

Literature References

PubMed DOI Target Context # Activities
18363349 10.1021/jm7015649 Carbonic anhydrase 2 6
15771438 10.1021/jm040124c Carbonic anhydrase 2 2
21723123 10.1016/j.bmcl.2011.06.031 Unchecked 2
17125255 10.1021/jm060807n Carbonic anhydrase 14 1
9548821 10.1021/jm970790w Mus musculus 1
16759092 10.1021/jm058279n Carbonic anhydrase 2 1
17475500 10.1016/j.bmc.2007.04.020 Carbonic anhydrase 2 1
17475500 10.1016/j.bmc.2007.04.020 Carbonic anhydrase 1 1
17646100 10.1016/j.bmcl.2007.07.019 Carbonic anhydrase 12 1
17646100 10.1016/j.bmcl.2007.07.019 Carbonic anhydrase 9 1
17646100 10.1016/j.bmcl.2007.07.019 Carbonic anhydrase 2 1
17646100 10.1016/j.bmcl.2007.07.019 Carbonic anhydrase 1 1
17125255 10.1021/jm060807n Carbonic anhydrase 1 1
17125255 10.1021/jm060807n Carbonic anhydrase 13 1
17125255 10.1021/jm060807n Carbonic anhydrase 12 1
17125255 10.1021/jm060807n Carbonic anhydrase 9 1
17125255 10.1021/jm060807n Carbonic anhydrase 7 1
17125255 10.1021/jm060807n Carbonic anhydrase 5B, mitochondrial 1
17125255 10.1021/jm060807n Carbonic anhydrase 5A, mitochondrial 1
17125255 10.1021/jm060807n Carbonic anhydrase 4 1

Data from ChEMBL 36 via Core Engine