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Compound Detail

CHEMBL491665

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C=C1CC[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 CHEMBL491665
Phase Preclinical
Structure Type MOL
InChI Key KSPFWIJQADGODS-NHDYRKAGSA-M
Parent Compound CHEMBL1615641
Active Moiety CHEMBL1615641
3
Targets
5
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 2.78

Activity Summary

IC50 5 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/potassium-transporting ATPase
CHEMBL2095186
 IC50 5.4 5.4 4000.0 1
Isocitrate lyase
CHEMBL5359
 IC50 4.35 4.25 45000.0 2
Sortase A
CHEMBL5362
 IC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/potassium-transporting ATPase IC50 = 4000.0 nM 5.4 Inhibition of human Na(+)/K(+) ATPase assessed as reduction in ouabain-sensitive... 21827183
Isocitrate lyase IC50 = 45000.0 nM 4.35 Inhibition of Candida albicans isocitrate lyase 21827183
Isocitrate lyase IC50 = 71000.0 nM 4.15 Inhibition of candida albicans isocitrate lyase 18824352
Sortase A IC50 = 98000.0 nM 4.01 Inhibition of recombinant Staphylococcus aureus ATCC 6538p sortase lacking the N... 21827183

Literature References

PubMed DOI Target Context # Activities
21827183 10.1021/np200492k Isocitrate lyase 1
21827183 10.1021/np200492k Candida albicans 1
21827183 10.1021/np200492k Trichophyton rubrum 1
21827183 10.1021/np200492k Aspergillus fumigatus 1
21827183 10.1021/np200492k Escherichia coli 1
21827183 10.1021/np200492k Proteus vulgaris 1
21827183 10.1021/np200492k Salmonella typhimurium 1
21827183 10.1021/np200492k Micrococcus luteus 1
21827183 10.1021/np200492k Bacillus subtilis 1
21827183 10.1021/np200492k Staphylococcus aureus 1
21827183 10.1021/np200492k Sodium/potassium-transporting ATPase 1
18824352 10.1016/j.bmcl.2008.09.059 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
18824352 10.1016/j.bmcl.2008.09.059 Micrococcus luteus 1
18824352 10.1016/j.bmcl.2008.09.059 Bacillus subtilis 1
18824352 10.1016/j.bmcl.2008.09.059 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine