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Compound Detail

CHEMBL417656

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

Basic Information

ChEMBL ID CHEMBL417656
Phase Preclinical
Structure Type MOL
InChI Key GGOAQSGCBDRTHT-JAKMQLQISA-N
2
Targets
11
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
-1.89
ALogP
10
HBA
1
HBD
149.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H15NO10S2
MW 361.35
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.87

Activity Summary

IC50 6 meas. best 7.68
Ki 4 meas. best 7.92
Kd 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 8.0 8.0 10.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.92 6.875 12.0 4
Unchecked
CHEMBL612545
 IC50 7.68 7.3 21.0 5
Carbonic anhydrase 2
CHEMBL205
 IC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 10.0 nM 8.0 Binding affinity to human CA2 by ThermoFluor assay 16759092
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibitory constant value for Carbonic anhydrase II in human determined in pH-sh... 15771438
Unchecked IC50 = 21.0 nM 7.68 Inhibition concentration by inhibition of carbonic anhydrase from synaptosomes i... 9548821
Unchecked IC50 = 27.0 nM 7.57 Inhibition concentration by inhibition of carbonic anhydrase from brain in Rat. ... 9548821
Carbonic anhydrase 2 IC50 = 36.0 nM 7.44 Compound was tested for inhibition of human carbonic anhydrase (hCA II) 12617909
Carbonic anhydrase 2 Ki = 38.0 nM 7.42 Inhibitory constant value for Carbonic anhydrase II in human determined in ester... 15771438
Unchecked IC50 = 52.0 nM 7.28 Inhibition concentration by inhibition of carbonic anhydrase from myelin in Rat.... 9548821
Unchecked IC50 = 84.0 nM 7.08 Inhibition concentration by inhibition of carbonic anhydrase from blood in Rat. ... 9548821
Unchecked IC50 = 130.0 nM 6.89 Inhibition concentration of the compounds were determined by inhibition of carbo... 9548821
Carbonic anhydrase 2 Ki = 750.0 nM 6.12 Inhibitory constant value for Carbonic anhydrase II in human determined in ester... 15771438
Carbonic anhydrase 2 Ki = 910.0 nM 6.04 Inhibitory constant value for Carbonic anhydrase II in human determined in pH-sh... 15771438

Literature References

PubMed DOI Target Context # Activities
9548821 10.1021/jm970790w Mus musculus 9
9548821 10.1021/jm970790w Rattus norvegicus 8
9548821 10.1021/jm970790w Unchecked 5
9548821 10.1021/jm970790w No relevant target 4
15771438 10.1021/jm040124c Carbonic anhydrase 2 4
- 10.1016/S0960-894X(01)80735-6 Mus musculus 3
9548821 10.1021/jm970790w ADMET 3
- 10.1016/S0960-894X(01)80735-6 ADMET 1
12617909 10.1016/s0960-894x(03)00009-x Carbonic anhydrase 2 1
16759092 10.1021/jm058279n Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine