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Compound Detail

CHEMBL2269214

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Cc1nc(NCc2ccc(Br)cc2)nc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2269214
Phase Preclinical
Structure Type MOL
InChI Key KHGFQYKEJVWCOQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

347.1
MW (Da)
3.57
ALogP
4
HBA
1
HBD
50.7
PSA (Ų)
0.92
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 C12H10BrF3N4
MW 347.14
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.60

Activity Summary

IC50 2 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome b6-f complex subunit 4
CHEMBL2366461
 IC50 6.94 6.93 114.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome b6-f complex subunit 4 IC50 = 114.82 nM 6.94 Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach) t... -
Cytochrome b6-f complex subunit 4 IC50 = 120.23 nM 6.92 Inhibition of photosynthetic electron transport activity in Spinacia oleracea th... -

Literature References

PubMed DOI Target Context # Activities
- 10.1584/jpestics.23.268 Chenopodium album 2
- 10.1584/jpestics.23.268 Echinochloa crus-galli 2
- 10.1584/jpestics.25.101 Chenopodium album 2
- 10.1584/jpestics.25.101 Digitaria ciliaris 2
- 10.1584/jpestics.25.101 Echinochloa crus-galli 2
- 10.1584/jpestics.24.138 Cytochrome b6-f complex subunit 4 2
- 10.1584/jpestics.23.268 Stellaria media 2
- 10.1584/jpestics.23.268 Digitaria ciliaris 2
- 10.1584/jpestics.25.101 Amaranthus blitum subsp. oleraceus 1
- 10.1584/jpestics.23.268 Rotala indica 1
- 10.1584/jpestics.23.268 Echinochloa oryzicola 1
- 10.1584/jpestics.23.268 Schoenoplectiella juncoides 1
- 10.1584/jpestics.23.268 Pontederia vaginalis 1
- 10.1584/jpestics.25.101 Cytochrome b6-f complex subunit 4 1
- 10.1584/jpestics.25.101 Persicaria longiseta 1
- 10.1584/jpestics.25.101 Echinochloa oryzicola 1
- 10.1584/jpestics.25.101 Schoenoplectiella juncoides 1
- 10.1584/jpestics.25.101 Pontederia vaginalis 1
- 10.1584/jpestics.25.101 Rotala indica 1

Data from ChEMBL 36 via Core Engine