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Compound Detail

CHEMBL2269734

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C#CCOc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2269734
Phase Preclinical
Structure Type MOL
InChI Key QAWLSTWQUFLACC-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

333.8
MW (Da)
3.23
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13ClFNO3
MW 333.75
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.13

Activity Summary

IC50 11 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protoporphyrinogen IX oxidase
CHEMBL2366512
 IC50 8.74 8.7267 1.8 3
Protoporphyrinogen oxidase, chloroplastic
CHEMBL2366510
 IC50 8.5 8.5 3.2 1
Scenedesmus acutus
CHEMBL2367199
 IC50 7.8 7.4 15.8 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protoporphyrinogen IX oxidase IC50 = 1.82 nM 8.74 Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedli... -
Protoporphyrinogen IX oxidase IC50 = 1.82 nM 8.74 Inhibition of protoporphyrinogen IX oxidase in Zea mays cv. Anjou (maize) seedli... -
Protoporphyrinogen IX oxidase IC50 = 1.995 nM 8.7 Inhibition of protoporphyrinogen IX oxidase in Zea mays (maize) seed after 5 min... -
Protoporphyrinogen oxidase, chloroplastic IC50 = 3.162 nM 8.5 Inhibition of protoporphyrinogen-9 oxidase in Echinochloa esculenta seed after 5... -
Scenedesmus acutus IC50 = 15.85 nM 7.8 Phytotoxicity against Scenedesmus acutus assessed as reduction in chlorophyll co... -
Scenedesmus acutus IC50 = 15.85 nM 7.8 Growth inhibition of Scenedesmus acutus assessed as reduction in packed cell vol... -
Scenedesmus acutus IC50 = 15.85 nM 7.8 Growth inhibition of Scenedesmus acutus assessed as changes in packed cell volum... -
Scenedesmus acutus IC50 = 15.85 nM 7.8 Phytotoxicity against Scenedesmus acutus assessed as reduction in chlorophyll co... -
Scenedesmus acutus IC50 = 125.89 nM 6.9 Inhibition of light-induced ethane formation in Scenedesmus acutus after 20 hr -
Scenedesmus acutus IC50 = 141.25 nM 6.85 Peroxidizing phytotoxicity against Scenedesmus acutus assessed as ethane product... -
Scenedesmus acutus IC50 = 141.25 nM 6.85 Peroxidizing phytotoxicity against Scenedesmus acutus assessed as ethane product... -

Literature References

PubMed DOI Target Context # Activities
- 10.1584/jpestics.20.137 Scenedesmus acutus 5
- 10.1584/jpestics.24.28 Scenedesmus acutus 3
- 10.1584/jpestics.20.137 Protoporphyrinogen IX oxidase 2
- 10.1584/jpestics.24.28 Protoporphyrinogen IX oxidase 1
- 10.1584/jpestics.22.299 Protoporphyrinogen oxidase, chloroplastic 1
- 10.1584/jpestics.22.299 Scenedesmus acutus 1
- 10.1584/jpestics.22.299 Protoporphyrinogen IX oxidase 1

Data from ChEMBL 36 via Core Engine