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Compound Detail

CHEMBL351151

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O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL351151
Phase Preclinical
Structure Type MOL
InChI Key DRADVLDMPYYQDB-UHFFFAOYSA-K
Parent Compound CHEMBL1207122
Active Moiety CHEMBL1207122
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
3.19
ALogP
4
HBA
3
HBD
121.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16K3O7PS
MW 500.63
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.01

Activity Summary

IC50 6 meas. best 7.64
Ki 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4,4'-diapophytoene synthase
CHEMBL5440
 Ki 8.82 8.82 1.5 2
Squalene synthase
CHEMBL3338
 IC50 7.64 7.64 23.0 1
4,4'-diapophytoene synthase
CHEMBL5440
 IC50 7.08 6.38 83.4 3
Staphylococcus aureus
CHEMBL352
 IC50 6.96 6.96 110.0 1
Squalene synthase
CHEMBL3815
 IC50 6.77 6.77 169.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
4,4'-diapophytoene synthase Ki = 1.5 nM 8.82 Inhibition of Staphylococcus aureus ATCC 27659 histidine-tagged full length CrtM... 28135088
4,4'-diapophytoene synthase Ki = 1.5 nM 8.82 Inhibition of Staphylococcus aureus CrtM 38283229
Squalene synthase IC50 = 23.0 nM 7.64 Inhibition of human recombinant squalene synthase expressed in Escherichia coli ... 19191557
4,4'-diapophytoene synthase IC50 = 83.4 nM 7.08 Inhibition of Staphylococcus aureus ATCC 27659 full length His-tagged dehydrosqu... 27139780
Staphylococcus aureus IC50 = 110.0 nM 6.96 Inhibition of staphyloxanthin biosynthesis in Staphylococcus aureus Pig1 isolate... 19191557
4,4'-diapophytoene synthase IC50 = 110.0 nM 6.96 Inhibition of CrtM in Staphylococcus aureus assessed as reduction in staphyloxan... 29243920
Squalene synthase IC50 = 169.0 nM 6.77 Inhibitory activity against rat liver microsomal squalene synthase was determine... 8576905
4,4'-diapophytoene synthase IC50 = 7900.0 nM 5.1 Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escher... 19191557

Literature References

PubMed DOI Target Context # Activities
27139780 10.1021/acs.jmedchem.6b00122 Staphylococcus aureus 6
8576906 10.1021/jm950735s Rattus norvegicus 2
8576905 10.1021/jm9507340 Rattus norvegicus 2
8576905 10.1021/jm9507340 Squalene synthase 1
19191557 10.1021/jm801023u 4,4'-diapophytoene synthase 1
19191557 10.1021/jm801023u Staphylococcus aureus 1
19191557 10.1021/jm801023u Squalene synthase 1
27139780 10.1021/acs.jmedchem.6b00122 4,4'-diapophytoene synthase 1
28135088 10.1021/acs.jmedchem.6b01243 4,4'-diapophytoene synthase 1
29243920 10.1021/acs.jmedchem.7b01300 4,4'-diapophytoene synthase 1
38283229 10.1039/d3md00580a 4,4'-diapophytoene synthase 1

Data from ChEMBL 36 via Core Engine