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Compound Detail

CHEMBL24510

FUSARIC ACID
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CCCCc1ccc(C(=O)O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24510
Name FUSARIC ACID
Phase Preclinical
Structure Type MOL
InChI Key DGMPVYSXXIOGJY-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

179.2
MW (Da)
2.12
ALogP
2
HBA
1
HBD
50.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H13NO2
MW 179.22
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.26

Activity Summary

IC50 3 meas. best 7.3
Ki 2 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine beta-hydroxylase
CHEMBL4702
 IC50 7.3 7.3 50.0 1
Dopamine beta-hydroxylase
CHEMBL4702
 Ki 6.83 6.83 149.0 2
Dopamine beta-hydroxylase
CHEMBL2992
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine beta-hydroxylase IC50 = 50.0 nM 7.3 Inhibition of bovine adrenal medulla DBH incubated for 25 mins 33120080
Dopamine beta-hydroxylase Ki = 149.0 nM 6.83 Binding affinity towards Dopamine beta hydroxylase using tyramine substrate at p... 3712378
Dopamine beta-hydroxylase Ki = 149.0 nM 6.83 Compound was evaluated for the inhibition of Dopamine beta hydroxylase at pH 4.5 3783606
Dopamine beta-hydroxylase IC50 = 700.0 nM 6.16 Inhibition of Dopamine beta hydroxylase in spontaneously hypertensive rats; Valu... 3612682

Literature References

PubMed DOI Target Context # Activities
102795 10.1021/jm00210a018 Canis familiaris 7
18725450 10.1128/aac.00245-08 Pasteurella multocida 7
7452695 10.1021/jm00186a022 Canis familiaris 6
102795 10.1021/jm00210a018 Squirrel monkey 6
33120080 10.1016/j.bmc.2020.115820 Dopamine beta-hydroxylase 5
28033578 10.1016/j.ejmech.2016.11.044 Unchecked 4
33120080 10.1016/j.bmc.2020.115820 Unchecked 3
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
3612682 10.1021/jm00391a008 Rattus norvegicus 2
28033578 10.1016/j.ejmech.2016.11.044 Escherichia coli 2
3712378 10.1021/jm00156a002 Rattus norvegicus 2
7452695 10.1021/jm00186a022 Rattus norvegicus 1
3712378 10.1021/jm00156a002 Unchecked 1
21189019 10.1021/jm101266s Polyunsaturated fatty acid 5-lipoxygenase 1
21189019 10.1021/jm101266s Nitric oxide synthase, inducible 1
21189019 10.1021/jm101266s Interstitial collagenase 1
21189019 10.1021/jm101266s Matrix metalloproteinase-9 1
21189019 10.1021/jm101266s 72 kDa type IV collagenase 1
17417631 10.1038/nchembio873 Unchecked 1
3783606 10.1021/jm00162a008 Dopamine beta-hydroxylase 1

Data from ChEMBL 36 via Core Engine