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Compound Detail

CHEMBL372191

DEOXYTOPSENTIN
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O=C(c1nc(-c2c[nH]c3ccccc23)c[nH]1)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372191
Name DEOXYTOPSENTIN
Phase Preclinical
Structure Type MOL
InChI Key OBDUUEITYHUFCW-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
4.27
ALogP
2
HBA
3
HBD
77.3
PSA (Ų)
0.43
QED
0
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 C20H14N4O
MW 326.36
Aromatic Rings 5
Heavy Atoms 25
NP-Likeness 0.18

Activity Summary

IC50 3 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.62 5.71 240.0 2
Sortase A
CHEMBL5362
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 240.0 nM 6.62 Inhibition of recombinant his-tagged methicillin-resistant Staphylococcus aureus... 25372480
Unchecked IC50 = 15670.0 nM 4.8 Inhibition of Staphylococcus aureus sortase A 37866335
Sortase A IC50 = 48000.0 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 Pyruvate kinase PKLR 2
25372480 10.1021/np500755v Pyruvate kinase PKM 2
25372480 10.1021/np500755v Unchecked 1
37866335 10.1016/j.ejmech.2023.115867 Unchecked 1
36170798 10.1016/j.ejmech.2022.114748 HepG2 1
36170798 10.1016/j.ejmech.2022.114748 Unchecked 1
36170798 10.1016/j.ejmech.2022.114748 L1210 1
36170798 10.1016/j.ejmech.2022.114748 AGS 1
34516107 10.1021/acs.jmedchem.1c00386 Sortase A 1
16154746 10.1016/j.bmcl.2005.08.021 Sortase A 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
19269184 10.1016/j.bmc.2009.02.008 Sortase A 1
16154746 10.1016/j.bmcl.2005.08.021 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine