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Compound Detail

CHEMBL90017

ALPHA-TERTHIENYL
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c1csc(-c2ccc(-c3cccs3)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90017
Name ALPHA-TERTHIENYL
Phase Preclinical
Structure Type MOL
InChI Key KXSFECAJUBPPFE-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

248.4
MW (Da)
5.21
ALogP
3
HBA
0
HBD
0.0
PSA (Ų)
0.58
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H8S3
MW 248.40
Aromatic Rings 3
Heavy Atoms 15
NP-Likeness -0.81

Activity Summary

IC50 8 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colletotrichum acutatum
CHEMBL2366942
 IC50 5.52 5.4 3000.0 2
Colletotrichum fragariae
CHEMBL613949
 IC50 5.31 5.18 4900.0 2
Fusarium oxysporum
CHEMBL612648
 IC50 5.3 5.3 5000.0 1
Phomopsis obscurans
CHEMBL2367277
 IC50 5.14 5.08 7200.0 2
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colletotrichum acutatum IC50 = 3000.0 nM 5.52 Antifungal activity against Colletotrichum acutatum after 48 hr by 96-well micro... 16506815
Colletotrichum fragariae IC50 = 4900.0 nM 5.31 Antifungal activity against Colletotrichum fragariae after 48 hr by 96-well micr... 16506815
Fusarium oxysporum IC50 = 5000.0 nM 5.3 Antifungal activity against Fusarium oxysporum after 48 hr by 96-well microtiter... 16506815
Colletotrichum acutatum IC50 = 5300.0 nM 5.28 Antifungal activity against Colletotrichum acutatum after 72 hr by 96-well micro... 16506815
Phomopsis obscurans IC50 = 7200.0 nM 5.14 Antifungal activity against Phomopsis obscurans after 48 hr by 96-well microtite... 16506815
Colletotrichum fragariae IC50 = 9000.0 nM 5.05 Antifungal activity against Colletotrichum fragariae after 72 hr by 96-well micr... 16506815
Phomopsis obscurans IC50 = 9600.0 nM 5.02 Antifungal activity against Phomopsis obscurans after 72 hr by 96-well microtite... 16506815
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of protein kinase C(1:1mixture of PKC alpha & beta) expressed in Sf9 ... 9873605

Literature References

PubMed DOI Target Context # Activities
21780738 10.1021/jf201611b Heterodera zeae 20
16506815 10.1021/jf052702j Fusarium oxysporum 5
16506815 10.1021/jf052702j Colletotrichum gloeosporioides 4
16506815 10.1021/jf052702j Colletotrichum acutatum 3
16506815 10.1021/jf052702j Colletotrichum fragariae 3
16506815 10.1021/jf052702j Botrytis cinerea 2
16506815 10.1021/jf052702j Phomopsis obscurans 2
16506815 10.1021/jf052702j Plasmopara viticola 2
9873605 10.1016/s0960-894x(98)00468-5 Unchecked 1
8991948 10.1021/np960036y Aedes atropalpus 1

Data from ChEMBL 36 via Core Engine