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Compound Detail

CHEMBL387584

HALISULFATE 1
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CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)[O-])[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387584
Name HALISULFATE 1
Phase Preclinical
Structure Type MOL
InChI Key MWESFEYZPAHLCJ-NHDYRKAGSA-M
Parent Compound CHEMBL1186112
Active Moiety CHEMBL1186112
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

548.8
MW (Da)
7.77
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H47NaO6S
MW 570.77
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 2.74

Activity Summary

IC50 9 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyunsaturated fatty acid lipoxygenase ALOX15
CHEMBL2903
 IC50 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
Sodium/potassium-transporting ATPase
CHEMBL2095186
 IC50 5.52 5.52 3000.0 1
Isocitrate lyase
CHEMBL1075264
 IC50 4.9 4.9 12600.0 1
Isocitrate lyase
CHEMBL5359
 IC50 4.72 4.435 19000.0 2
Sortase A
CHEMBL5362
 IC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyunsaturated fatty acid lipoxygenase ALOX15 IC50 = 900.0 nM 6.05 Inhibition of His-tagged human reticulocyte 15-lipoxygenase 12608855
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of soybean 15-lipoxygenase 12608855
Sodium/potassium-transporting ATPase IC50 = 3000.0 nM 5.52 Inhibition of human Na(+)/K(+) ATPase assessed as reduction in ouabain-sensitive... 21827183
Isocitrate lyase IC50 = 12600.0 nM 4.9 Inhibition of Magnaporthe grisea Guy 11 isocitrate lyase 17317180
Isocitrate lyase IC50 = 19000.0 nM 4.72 Inhibition of Candida albicans isocitrate lyase 21827183
Sortase A IC50 = 36000.0 nM 4.44 Inhibition of recombinant Staphylococcus aureus ATCC 6538p sortase lacking the N... 21827183
Isocitrate lyase IC50 = 70200.0 nM 4.15 Inhibition of candida albicans isocitrate lyase 18824352

Literature References

PubMed DOI Target Context # Activities
12608855 10.1021/np020462l Unchecked 4
17317180 10.1016/j.bmcl.2007.02.027 Pyricularia grisea 3
18824352 10.1016/j.bmcl.2008.09.059 Micrococcus luteus 1
21827183 10.1021/np200492k Candida albicans 1
21827183 10.1021/np200492k Bacillus subtilis 1
21827183 10.1021/np200492k Staphylococcus aureus 1
21827183 10.1021/np200492k Sodium/potassium-transporting ATPase 1
21827183 10.1021/np200492k Isocitrate lyase 1
21827183 10.1021/np200492k Sortase A 1
21827183 10.1021/np200492k K562 1
18824352 10.1016/j.bmcl.2008.09.059 Escherichia coli 1
18824352 10.1016/j.bmcl.2008.09.059 Salmonella typhimurium 1
18824352 10.1016/j.bmcl.2008.09.059 Proteus vulgaris 1
17317180 10.1016/j.bmcl.2007.02.027 Isocitrate lyase 1
18824352 10.1016/j.bmcl.2008.09.059 Bacillus subtilis 1
18824352 10.1016/j.bmcl.2008.09.059 Staphylococcus aureus 1
18824352 10.1016/j.bmcl.2008.09.059 Candida albicans 1
18824352 10.1016/j.bmcl.2008.09.059 Isocitrate lyase 1
12608855 10.1021/np020462l Polyunsaturated fatty acid lipoxygenase ALOX12 1
12608855 10.1021/np020462l Polyunsaturated fatty acid lipoxygenase ALOX15 1

Data from ChEMBL 36 via Core Engine