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Compound Detail

CHEMBL1642465

PSAMMAPLYSIN H
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COC1C(Br)=CO[C@@]2(C=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CC[N+](C)(C)C)cc1Br)[C@@H]2O.O=C([O-])C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1642465
Name PSAMMAPLYSIN H
Phase Preclinical
Structure Type MOL
InChI Key CIZUHMQGLOULKQ-QDBUKFGESA-N
Parent Compound CHEMBL1739121
Active Moiety CHEMBL1739121
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

776.1
MW (Da)
4.35
ALogP
7
HBA
2
HBD
98.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30Br4F3N3O8
MW 889.15
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 0.96

Activity Summary

IC50 7 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.39 6.39 410.0 1
Staphylococcus aureus
CHEMBL352
 IC50 4.72 4.5625 19250.0 4
Bacillus cereus
CHEMBL613070
 IC50 4.69 4.69 20550.0 1
Enterococcus faecalis
CHEMBL362
 IC50 4.4 4.4 40220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 410.0 nM 6.39 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ri... 21190857
Staphylococcus aureus IC50 = 19250.0 nM 4.72 Antibacterial activity against Staphylococcus aureus NCTC 6571 after 20 to 24 hr... 23891184
Bacillus cereus IC50 = 20550.0 nM 4.69 Antibacterial activity against Bacillus cereus NCTC 7464 after 20 to 24 hrs by t... 23891184
Staphylococcus aureus IC50 = 20720.0 nM 4.68 Antibacterial activity against methicillin-resistant Staphylococcus aureus MW2 a... 23891184
Staphylococcus aureus IC50 = 35040.0 nM 4.46 Antibacterial activity against Staphylococcus aureus 1H after 20 to 24 hrs by tw... 23891184
Enterococcus faecalis IC50 = 40220.0 nM 4.4 Antibacterial activity against Enterococcus faecalis NCTC 775 after 20 to 24 hrs... 23891184
Staphylococcus aureus IC50 = 40340.0 nM 4.39 Antibacterial activity against methicillin-resistant Staphylococcus aureus USA-3... 23891184

Literature References

PubMed DOI Target Context # Activities
23891184 10.1016/j.bmcl.2013.06.082 Staphylococcus aureus 19
23891184 10.1016/j.bmcl.2013.06.082 Bacillus cereus 3
23891184 10.1016/j.bmcl.2013.06.082 Enterococcus faecalis 3
21190857 10.1016/j.bmcl.2010.11.081 HEK293 2
21190857 10.1016/j.bmcl.2010.11.081 HepG2 2
21190857 10.1016/j.bmcl.2010.11.081 Unchecked 2
21190857 10.1016/j.bmcl.2010.11.081 Plasmodium falciparum 1
23891184 10.1016/j.bmcl.2013.06.082 Salmonella typhimurium 1
23891184 10.1016/j.bmcl.2013.06.082 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine