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Compound Detail

CHEMBL367623

2,4-DICHLOROPHENOXYACETIC ACID
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O=C(O)COc1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367623
Name 2,4-DICHLOROPHENOXYACETIC ACID
Phase Preclinical
Structure Type MOL
InChI Key OVSKIKFHRZPJSS-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

221.0
MW (Da)
2.46
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H6Cl2O3
MW 221.04
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -1.33

Activity Summary

IC50 10 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Brassica rapa subsp. oleifera
CHEMBL2366828
 IC50 7.25 7.25 55.6 1
Cucumis sativus
CHEMBL613956
 IC50 6.64 5.815 228.0 2
Unchecked
CHEMBL612545
 IC50 4.3 4.3 50000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 240.0 hr -
T1/2 12.0 hr Homo sapiens
T1/2 1.0 hr Rattus norvegicus
T1/2 92.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Brassica rapa subsp. oleifera IC50 = 55.6 nM 7.25 Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition... 23398199
Cucumis sativus IC50 = 228.0 nM 6.64 Herbicidal activity against Cucumis sativus Jin 4 (cucumber) assessed as inhibit... 21452831
Cucumis sativus IC50 = 10140.0 nM 4.99 Herbicidal activity against Cucumis sativus Jin 4 (cucumber) assessed as inhibit... 21452831
Unchecked IC50 = 50000.0 nM 4.3 Antagonist activity at human T1R2/T1R3 receptor expressed in HEK293E cells asses... 19817384

Literature References

PubMed DOI Target Context # Activities
- 10.1016/j.cropro.2012.10.016 Triticum aestivum 52
- 10.1016/j.cropro.2006.02.010 Solanum lycopersicum 10
21452831 10.1021/jf104247w Digitaria sanguinalis 8
21452831 10.1021/jf104247w Pyruvate dehydrogenase complex 7
21452831 10.1021/jf104247w Setaria viridis 6
6747995 10.1021/jm00374a006 ADMET 6
21452831 10.1021/jf104247w Amaranthus spinosus 6
21452831 10.1021/jf104247w Chenopodium album 6
21452831 10.1021/jf104247w Abutilon theophrasti 6
- 10.1016/j.cropro.2012.10.016 Capsella bursa-pastoris 5
- 10.1016/j.cropro.2012.10.016 Descurainia sophia 5
11253928 10.1248/cpb.49.335 Allium tuberosum 4
23398199 10.1021/jf305153h Brassica rapa subsp. oleifera 4
- 10.1016/j.cropro.2007.11.020 Zea mays 4
- 10.1016/j.cclet.2013.01.036 Brassica napus 4
11253928 10.1248/cpb.49.335 Brassica rapa subsp. oleifera 4
- 10.1016/j.cclet.2013.01.036 Echinochloa crus-galli 4
21452831 10.1021/jf104247w Echinochloa crus-galli 3
21452831 10.1021/jf104247w Amaranthus retroflexus 3
22203697 10.1124/dmd.111.043729 Plasma 3

Data from ChEMBL 36 via Core Engine