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Compound Detail

CHEMBL288040

(+)-ABSCISIC ACID
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CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288040
Name (+)-ABSCISIC ACID
Phase Preclinical
Structure Type MOL
InChI Key JLIDBLDQVAYHNE-YKALOCIXSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
2.25
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.61
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 C15H20O4
MW 264.32
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 2.72

Activity Summary

IC50 11 meas. best 7.22
Kd 1 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.22 6.8933 60.0 3
Unchecked
CHEMBL612545
 Kd 7.19 7.19 64.0 1
Arabidopsis thaliana
CHEMBL612710
 IC50 6.7 6.355 200.0 2
Oryza sativa
CHEMBL613061
 IC50 5.7 5.69 2000.0 2
Lactuca sativa
CHEMBL613874
 IC50 5.24 5.08 5700.0 2
Spinacia oleracea
CHEMBL612824
 IC50 4.6 4.6 25000.0 1
N9
CHEMBL613516
 IC50 4.17 4.17 68020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 60.0 nM 7.22 Inhibition of ABI1 (unknown origin) 24373842
Unchecked Kd = 64.0 nM 7.19 Binding affinity to PYL9 (unknown origin) assessed as dissociation constant 37984298
Unchecked IC50 = 70.0 nM 7.16 Inhibition of ABI2 (unknown origin) 24373842
Arabidopsis thaliana IC50 = 200.0 nM 6.7 Inhibition of seed germination in Arabidopsis thaliana after 24 hrs 21310619
Unchecked IC50 = 501.19 nM 6.3 Inhibition activity of barley seeds amylase induction, expressed as negative log... -
Arabidopsis thaliana IC50 = 977.24 nM 6.01 Inhibition activity in cress seeds germination, expressed as negative logarithm ... -
Oryza sativa IC50 = 2000.0 nM 5.7 Effect on seed elongation in Rice (Oryza sativa L.Cv.Nipponbare) 16169217
Oryza sativa IC50 = 2100.0 nM 5.68 Inhibition of seedling elongation in Oryza sativa after 24 hrs 21310619
Lactuca sativa IC50 = 5700.0 nM 5.24 Inhibition of seed germination in Lactuca sativa after 24 hrs 21310619
Lactuca sativa IC50 = 12000.0 nM 4.92 Effect on seed germination in lettuce (Lactuca sativa L.Cv Grand Rapids) 16169217
Spinacia oleracea IC50 = 25000.0 nM 4.6 Inhibition of seed germination in Spinacia oleracea after 24 hrs 21310619
N9 IC50 = 68020.0 nM 4.17 Antineuroinflammatory activity in mouse N9 cells assessed as inhibition of LPS-i... 28073678

Literature References

PubMed DOI Target Context # Activities
10915053 10.1016/s0960-894x(00)00302-4 Unchecked 5
10915053 10.1016/s0960-894x(00)00302-4 Lepidium sativum 4
24373842 10.1016/j.bmc.2013.12.006 Unchecked 4
28073678 10.1016/j.bmcl.2016.12.075 N9 3
18646829 10.1021/np8002595 Staphylococcus aureus 2
21310619 10.1016/j.bmc.2011.01.019 Arabidopsis thaliana 2
21310619 10.1016/j.bmc.2011.01.019 Lactuca sativa 2
21310619 10.1016/j.bmc.2011.01.019 Spinacia oleracea 2
21310619 10.1016/j.bmc.2011.01.019 Oryza sativa 2
- 10.1016/0960-894X(95)00014-K Unchecked 1
- 10.1016/0960-894X(95)00014-K Arabidopsis thaliana 1
16169217 10.1016/j.bmcl.2005.08.042 Lactuca sativa 1
16169217 10.1016/j.bmcl.2005.08.042 Oryza sativa 1
17582774 10.1016/j.bmc.2007.06.010 Cytochrome P450 monooxygenase 1
25496807 10.1016/j.bmc.2014.11.035 Unchecked 1
37984298 10.1016/j.ejmech.2023.115950 Unchecked 1

Data from ChEMBL 36 via Core Engine