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Compound Detail

CHEMBL2252901

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C=CC#Cc1ccc(-c2cccs2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2252901
Phase Preclinical
Structure Type MOL
InChI Key GWAIEOFEEWQORO-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

216.3
MW (Da)
4.01
ALogP
2
HBA
0
HBD
0.0
PSA (Ų)
0.63
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 C12H8S2
MW 216.33
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness 0.32

Activity Summary

IC50 8 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colletotrichum gloeosporioides
CHEMBL613348
 IC50 5.38 5.185 4200.0 2
Colletotrichum acutatum
CHEMBL2366942
 IC50 5.12 4.83 7600.0 2
Plasmopara viticola
CHEMBL612463
 IC50 4.71 4.685 19500.0 2
Colletotrichum fragariae
CHEMBL613949
 IC50 4.55 4.445 28000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colletotrichum gloeosporioides IC50 = 4200.0 nM 5.38 Antifungal activity against Colletotrichum gloeosporioides after 48 hr by 96-wel... 16506815
Colletotrichum acutatum IC50 = 7600.0 nM 5.12 Antifungal activity against Colletotrichum acutatum after 48 hr by 96-well micro... 16506815
Colletotrichum gloeosporioides IC50 = 10200.0 nM 4.99 Antifungal activity against Colletotrichum gloeosporioides after 72 hr by 96-wel... 16506815
Plasmopara viticola IC50 = 19500.0 nM 4.71 Antifungal activity against Plasmopara viticola after 48 hr by 96-well microtite... 16506815
Plasmopara viticola IC50 = 22000.0 nM 4.66 Antifungal activity against Plasmopara viticola after 72 hr by 96-well microtite... 16506815
Colletotrichum fragariae IC50 = 28000.0 nM 4.55 Antifungal activity against Colletotrichum fragariae after 48 hr by 96-well micr... 16506815
Colletotrichum acutatum IC50 = 28500.0 nM 4.54 Antifungal activity against Colletotrichum acutatum after 72 hr by 96-well micro... 16506815
Colletotrichum fragariae IC50 = 46000.0 nM 4.34 Antifungal activity against Colletotrichum fragariae after 72 hr by 96-well micr... 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