SCHEMBL6502909

SCHEMBL6502909

O=C(O)CC[C@H](O)Cc1ccccc1

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CPA3 P15088 2/20 0.65
KEAP1 Q14145 1/20 0.57
TRPA1 O75762 1/20 0.56
NAALAD2 Q9Y3Q0 2/20 0.54
FFAR1 O14842 1/20 0.53
SLC15A1 P46059 1/20 0.53
CYP1A2 P05177 2/20 0.50
LTA4H P09960 1/20 0.50
TRPV1 Q8NER1 1/20 0.49
CPA1 P15085 2/20 0.48
CPB1 P15086 1/20 0.48
CPB2 Q96IY4 1/20 0.48
HDAC3 O15379 1/20 0.48
MAPK1 P28482 1/20 0.48
ADRA1A P35348 1/20 0.48
HDAC4 P56524 1/20 0.48
SLC6A3 Q01959 1/20 0.48
HDAC1 Q13547 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
HDAC7 Q8WUI4 1/20 0.48

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL6495924 1.00 CPA3 (0.65) CPA3KEAP1TRPA1NAALAD2FFAR1
SCHEMBL6495926 1.00 CPA3 (0.65) CPA3KEAP1TRPA1NAALAD2FFAR1
SCHEMBL3447583 0.89 CPA3 (0.56) CPA3KEAP1TRPA1NAALAD2FFAR1
SCHEMBL28179822 0.85 TRPA1 (0.53) CPA3KEAP1TRPA1SLC15A1CYP1A2
SCHEMBL6907271 0.85 ALDH1A1 (0.55) CPA3KEAP1TRPA1SLC15A1CYP1A2
SCHEMBL14698289 0.83 HDAC3 (0.53) CPA3KEAP1TRPA1CYP1A2TRPV1
SCHEMBL16452830 0.83 FFAR1 (0.51) CPA3NAALAD2FFAR1CYP1A2SMN1; SMN2
SCHEMBL16452836 0.83 CPA3 (0.46) CPA3TRPA1NAALAD2FFAR1
SCHEMBL9557217 0.83 CPA3 (0.46) CPA3KEAP1TRPA1NAALAD2FFAR1
SCHEMBL5105980 0.83 TRPA1 (0.52) CPA3TRPA1CYP1A2TRPV1MAPK1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050113366-A1 Derivatives of 4-hydroxybutanoic acid and of its higher homologue as ligands of $g(g)-hydroxybutyrate (ghb) receptors, pharmaceutical compositions containing same and pharmaceutical uses UNIVERSITE LOUIS PASTEUR (ETABLISSEMENT PUBLIC A CARACTERE SCIENTIFIQUE, CULTUREL ET PROFESSIONNEL) (FR) 2005-05-26 US claimed
US-20030096019-A1 Methods of using norfluoxetine SEPRACOR INC. 2003-05-22 US claimed
US-6916345-B2 6-alkoxy-2,3-diaminopyridine couplers for dyeing keratin fibres L'OREAL S.A. (FR) 2005-07-12 US disclosed
US-20050113366-A1 Derivatives of 4-hydroxybutanoic acid and of its higher homologue as ligands of $g(g)-hydroxybutyrate (ghb) receptors, pharmaceutical compositions containing same and pharmaceutical uses UNIVERSITE LOUIS PASTEUR (ETABLISSEMENT PUBLIC A CARACTERE SCIENTIFIQUE, CULTUREL ET PROFESSIONNEL) (FR) 2005-05-26 US disclosed
US-20030226216-A1 Novel 6-alkoxy-2,3-diaminopyridine couplers for dyeing keratin fibres L'OREAL S.A. (FR) 2003-12-11 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20030096019-A1 Methods of using norfluoxetine NGF, TPH2, ALOX5 CPA3 890/4885KEAP1 469/4885TRPA1 786/4885
US-20050113366-A1 Derivatives of 4-hydroxybutanoic acid and of its higher homologue as ligands of $g(g)-hydroxybutyrate (ghb) receptors, pharmaceutical compositions containing same and pharmaceutical uses GABRB1, GABRA1, GABRA5 CPA3 1449/4885KEAP1 3574/4885TRPA1 938/4885
US-20030226216-A1 Novel 6-alkoxy-2,3-diaminopyridine couplers for dyeing keratin fibres KRT18, DSP, DPYD CPA3 3606/4885KEAP1 1505/4885TRPA1 937/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.