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Compound Detail

CHEMBL2159976

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COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2159976
Phase Preclinical
Structure Type MOL
InChI Key DSLCRNMTGWECHB-FHZYATBESA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

486.7
MW (Da)
4.93
ALogP
7
HBA
2
HBD
82.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N2O4S2
MW 486.66
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.40

Activity Summary

IC50 11 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase
CHEMBL3038482
 IC50 5.85 5.735 1400.0 2
Unchecked
CHEMBL612545
 IC50 5.62 4.7533 2420.0 6
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.71 4.7 19700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase IC50 = 1400.0 nM 5.85 Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay 21443219
DNA gyrase IC50 = 2420.0 nM 5.62 Inhibition of Staphylococcus aureus DNA gyrase 23566517
Unchecked IC50 = 2420.0 nM 5.62 Inhibition of Staphylococcus aureus DNA gyrase 28610977
Unchecked IC50 = 5850.0 nM 5.23 Inhibition of Streptococcus pneumoniae DNA gyrase 23566517
Unchecked IC50 = 6540.0 nM 5.18 Inhibition of Streptococcus pneumoniae topoisomerase 4 23566517
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 19700.0 nM 4.71 Inhibition of human ERG channel in HEK293 cells by voltage-gated patch clamp tec... 23566517
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 19700.0 nM 4.71 Inhibition of human ERG 28610977
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 21000.0 nM 4.68 Inhibition of human ERG 21443219
Unchecked IC50 = 45000.0 nM 4.35 Inhibition of Staphylococcus aureus topoisomerase 4 by decatenation assay 21443219
Unchecked IC50 = 84600.0 nM 4.07 Inhibition of Staphylococcus aureus DNA topoisomerase 4 23566517
Unchecked IC50 = 84600.0 nM 4.07 Inhibition of Staphylococcus aureus DNA topoisomerase 4 28610977

Literature References

PubMed DOI Target Context # Activities
21443219 10.1021/jm2002124 Staphylococcus aureus 9
23566517 10.1016/j.bmcl.2013.03.047 Staphylococcus aureus 5
23566517 10.1016/j.bmcl.2013.03.047 Unchecked 4
28610977 10.1016/j.bmcl.2017.06.009 Staphylococcus aureus 4
21443219 10.1021/jm2002124 Voltage-gated inwardly rectifying potassium channel KCNH2 3
28610977 10.1016/j.bmcl.2017.06.009 Unchecked 2
21443219 10.1021/jm2002124 HepG2 1
21443219 10.1021/jm2002124 HeLa 1
21443219 10.1021/jm2002124 CHO 1
21443219 10.1021/jm2002124 HEp-2 1
21443219 10.1021/jm2002124 Unchecked 1
21443219 10.1021/jm2002124 DNA gyrase 1
23566517 10.1016/j.bmcl.2013.03.047 Voltage-gated inwardly rectifying potassium channel KCNH2 1
23566517 10.1016/j.bmcl.2013.03.047 DNA gyrase 1
23566517 10.1016/j.bmcl.2013.03.047 Streptococcus pyogenes 1
28610977 10.1016/j.bmcl.2017.06.009 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine