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Compound Detail

CHEMBL2252904

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CC#CC#Cc1ccc(C#CCCO)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2252904
Phase Preclinical
Structure Type MOL
InChI Key DGRYPUZVMYTRRW-UHFFFAOYSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

214.3
MW (Da)
1.86
ALogP
2
HBA
1
HBD
20.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H10OS
MW 214.29
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 1.51

Activity Summary

IC50 13 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colletotrichum gloeosporioides
CHEMBL613348
 IC50 5.58 5.4 2600.0 2
Phomopsis obscurans
CHEMBL2367277
 IC50 5.54 5.205 2900.0 2
Colletotrichum acutatum
CHEMBL2366942
 IC50 5.46 5.09 3500.0 2
Plasmopara viticola
CHEMBL612463
 IC50 5.4 5.4 4000.0 1
Colletotrichum fragariae
CHEMBL613949
 IC50 5.36 5.13 4400.0 2
Fusarium oxysporum
CHEMBL612648
 IC50 5.02 4.86 9500.0 2
Botrytis cinerea
CHEMBL612399
 IC50 4.53 4.46 29400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colletotrichum gloeosporioides IC50 = 2600.0 nM 5.58 Antifungal activity against Colletotrichum gloeosporioides after 48 hr by 96-wel... 16506815
Phomopsis obscurans IC50 = 2900.0 nM 5.54 Antifungal activity against Phomopsis obscurans after 48 hr by 96-well microtite... 16506815
Colletotrichum acutatum IC50 = 3500.0 nM 5.46 Antifungal activity against Colletotrichum acutatum after 48 hr by 96-well micro... 16506815
Plasmopara viticola IC50 = 4000.0 nM 5.4 Antifungal activity against Plasmopara viticola after 72 hr by 96-well microtite... 16506815
Colletotrichum fragariae IC50 = 4400.0 nM 5.36 Antifungal activity against Colletotrichum fragariae after 48 hr by 96-well micr... 16506815
Colletotrichum gloeosporioides IC50 = 6000.0 nM 5.22 Antifungal activity against Colletotrichum gloeosporioides after 72 hr by 96-wel... 16506815
Fusarium oxysporum IC50 = 9500.0 nM 5.02 Antifungal activity against Fusarium oxysporum after 48 hr by 96-well microtiter... 16506815
Colletotrichum fragariae IC50 = 12500.0 nM 4.9 Antifungal activity against Colletotrichum fragariae after 72 hr by 96-well micr... 16506815
Phomopsis obscurans IC50 = 13500.0 nM 4.87 Antifungal activity against Phomopsis obscurans after 72 hr by 96-well microtite... 16506815
Colletotrichum acutatum IC50 = 19200.0 nM 4.72 Antifungal activity against Colletotrichum acutatum after 72 hr by 96-well micro... 16506815
Fusarium oxysporum IC50 = 20000.0 nM 4.7 Antifungal activity against Fusarium oxysporum after 72 hr by 96-well microtiter... 16506815
Botrytis cinerea IC50 = 29400.0 nM 4.53 Antifungal activity against Botryotinia fuckeliana after 48 hr by 96-well microt... 16506815
Botrytis cinerea IC50 = 41000.0 nM 4.39 Antifungal activity against Botryotinia fuckeliana after 72 hr by 96-well microt... 16506815

Literature References

PubMed DOI Target Context # Activities
16506815 10.1021/jf052702j Fusarium oxysporum 4
16506815 10.1021/jf052702j Colletotrichum gloeosporioides 4
16506815 10.1021/jf052702j Botrytis cinerea 2
16506815 10.1021/jf052702j Phomopsis obscurans 2
16506815 10.1021/jf052702j Plasmopara viticola 2
16506815 10.1021/jf052702j Colletotrichum fragariae 2
16506815 10.1021/jf052702j Colletotrichum acutatum 2

Data from ChEMBL 36 via Core Engine