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Compound Detail

CHEMBL198814

BROMODEOXYTOPSENTIN
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O=C(c1ncc(-c2c[nH]c3cc(Br)ccc23)[nH]1)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198814
Name BROMODEOXYTOPSENTIN
Phase Preclinical
Structure Type MOL
InChI Key RMAWSNVDVKZXDX-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

405.3
MW (Da)
5.03
ALogP
2
HBA
3
HBD
77.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H13BrN4O
MW 405.26
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness 0.17

Activity Summary

IC50 5 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.8 6.77 16.0 3
Pyruvate kinase
CHEMBL2189162
 IC50 7.22 7.22 60.0 1
Sortase A
CHEMBL5362
 IC50 4.32 4.32 47900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 16.0 nM 7.8 Inhibition of methicillin-resistant Staphylococcus aureus pyruvate kinase 31324564
Unchecked IC50 = 60.0 nM 7.22 Inhibition of recombinant his-tagged methicillin-resistant Staphylococcus aureus... 25372480
Pyruvate kinase IC50 = 60.0 nM 7.22 Inhibition of recombinant N-terminal His-tagged methicillin-resistant Staphyloco... 27643559
Unchecked IC50 = 5100.0 nM 5.29 Inhibition of Methicillin-resistant Staphylococcus aureus pyruvate kinase assess... 33153766
Sortase A IC50 = 47900.0 nM 4.32 Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET... 34516107

Literature References

PubMed DOI Target Context # Activities
25372480 10.1021/np500755v Unchecked 5
27643559 10.1016/j.ejmech.2016.09.018 Unchecked 4
25372480 10.1021/np500755v Staphylococcus aureus 2
36170798 10.1016/j.ejmech.2022.114748 L1210 1
16154746 10.1016/j.bmcl.2005.08.021 Sortase A 1
36170798 10.1016/j.ejmech.2022.114748 AGS 1
34516107 10.1021/acs.jmedchem.1c00386 Sortase A 1
33153766 10.1016/j.ejmech.2020.112945 Unchecked 1
33153766 10.1016/j.ejmech.2020.112945 Staphylococcus aureus 1
31324564 10.1016/j.bmc.2019.07.023 Unchecked 1
31324564 10.1016/j.bmc.2019.07.023 Staphylococcus aureus 1
27643559 10.1016/j.ejmech.2016.09.018 Staphylococcus aureus 1
27643559 10.1016/j.ejmech.2016.09.018 Pyruvate kinase 1
10217734 10.1021/np980507b K562 1
15921415 10.1021/np049577a K562 1
15921415 10.1021/np049577a HCT-15 1
15921415 10.1021/np049577a XF498 1
15921415 10.1021/np049577a SK-MEL-2 1
15921415 10.1021/np049577a SK-OV-3 1
15921415 10.1021/np049577a A549 1

Data from ChEMBL 36 via Core Engine