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Compound Detail

CHEMBL2268935

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S=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2268935
Phase Preclinical
Structure Type MOL
InChI Key LXNKRCQRMCZKJB-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)
4.10
ALogP
5
HBA
0
HBD
14.8
PSA (Ų)
0.73
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 C12H12BrN3S2
MW 342.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.05

Activity Summary

IC50 11 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protoporphyrinogen IX oxidase
CHEMBL2366512
 IC50 8.14 8.0933 7.2 3
Scenedesmus acutus
CHEMBL2367199
 IC50 7.43 7.3167 37.1 6
Echinochloa esculenta
CHEMBL2367301
 IC50 7.18 7.18 66.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protoporphyrinogen IX oxidase IC50 = 7.244 nM 8.14 Inhibition of Protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedli... -
Protoporphyrinogen IX oxidase IC50 = 7.244 nM 8.14 Inhibition of Zea mays cv. Anjou (maize) plastid Protoporphyrinogen IX oxidase a... -
Protoporphyrinogen IX oxidase IC50 = 10.0 nM 8.0 Inhibition of Zea mays (maize) protoporphyrinogen IX oxidase -
Scenedesmus acutus IC50 = 37.15 nM 7.43 Phytotoxicity against Scenedesmus acutus assessed as reduction in chlorophyll co... -
Scenedesmus acutus IC50 = 37.15 nM 7.43 Phytotoxicity against Scenedesmus acutus assessed as reduction in chlorophyll co... -
Scenedesmus acutus IC50 = 46.77 nM 7.33 Peroxidizing phytotoxicity against Scenedesmus acutus assessed as ethane product... -
Scenedesmus acutus IC50 = 46.77 nM 7.33 Phytotoxicity against Scenedesmus acutus assessed as light-induced ethane format... -
Scenedesmus acutus IC50 = 64.57 nM 7.19 Growth inhibition of Scenedesmus acutus assessed as reduction in packed cell vol... -
Scenedesmus acutus IC50 = 64.57 nM 7.19 Phytotoxicity against Scenedesmus acutus assessed as growth inhibition by packed... -
Echinochloa esculenta IC50 = 66.07 nM 7.18 Growth inhibition of Echinochloa esculenta assessed as reduction of root growth -
Echinochloa esculenta IC50 = 66.07 nM 7.18 Phytotoxicity against Echinochloa esculenta assessed as root growth inhibition b... -

Literature References

PubMed DOI Target Context # Activities
- 10.1584/jpestics.20.41 Scenedesmus acutus 3
- 10.1584/jpestics.21.187 Scenedesmus acutus 3
- 10.1584/jpestics.20.41 Protoporphyrinogen IX oxidase 2
- 10.1584/jpestics.20.41 Echinochloa esculenta 1
- 10.1584/jpestics.21.187 Echinochloa esculenta 1
- 10.1584/jpestics.21.187 Protoporphyrinogen IX oxidase 1
- 10.1584/jpestics.22.303 Protoporphyrinogen IX oxidase 1

Data from ChEMBL 36 via Core Engine