SCHEMBL2746997

SCHEMBL2746997

CCCCCC(O)C(O)/C=C/C=O

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAPDH P04406 2/20 0.67
TRPA1 O75762 2/20 0.67
MAPT P10636 2/20 0.67
DDAH1 O94760 1/20 0.67
FPR2 P25090 2/20 0.58
NFKB1 P19838 1/20 0.58
NFKB2 Q00653 1/20 0.58
RELA Q04206 1/20 0.58
SPHK1 Q9NYA1 2/20 0.42
CYP2D6 P10635 2/20 0.40
GMNN O75496 1/20 0.40
LMNA P02545 1/20 0.40
POLB P06746 1/20 0.40
THPO P40225 1/20 0.40
MTOR P42345 1/20 0.40
BLM P54132 1/20 0.40
KDM4E B2RXH2 1/20 0.40
TP53 P04637 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40

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
SCHEMBL2746998 1.00 GAPDH (0.67) GAPDHTRPA1MAPTDDAH1FPR2
SCHEMBL1781902 0.83 GAPDH (0.65) GAPDHTRPA1MAPTDDAH1FPR2
SCHEMBL1781901 0.83 GAPDH (0.65) GAPDHTRPA1MAPTDDAH1FPR2
4-Hydroxynon-2-Enal SCHEMBL3921 0.80 GAPDH (1.00) GAPDHTRPA1MAPTDDAH1FPR2
4-Hydroxynon-2-Enal SCHEMBL2890601 0.80 GAPDH (1.00) GAPDHTRPA1MAPTDDAH1FPR2
4-Hydroxynon-2-Enal SCHEMBL3920 0.80 GAPDH (1.00) GAPDHTRPA1MAPTDDAH1FPR2
4-Hydroxynon-2-Enal SCHEMBL2890600 0.80 GAPDH (1.00) GAPDHTRPA1MAPTDDAH1FPR2
4-Hydroxynon-2-Enal SCHEMBL30767210 0.80 GAPDH (1.00) GAPDHTRPA1MAPTDDAH1FPR2
SCHEMBL13703885 0.79 FPR2 (0.60) GAPDHTRPA1MAPTDDAH1FPR2
SCHEMBL9301586 0.79 FPR2 (0.83) FPR2NFKB1NFKB2RELAGPR84

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8178516-B2 Composition of 4-guanidinobenzoic acid HCl, a co-agent suitable for systemic administration solely via the oral route, antioxidants, vitamins, metabolites Sylvan Labs, LLC (US) 2012-05-15 US disclosed
US-20080234380-A1 Compositions and method for treatment of chronic inflammatory diseases SHAPIRO HOWARD K 2008-09-25 US disclosed
US-20050090553-A1 Compositions and method for treatment of chronic inflammatory diseases SECANT PHARMA, LLC 2005-04-28 US disclosed
US-6444221-B1 ADMINISTERING AMINOBENZOIC ACID SECANT PHARMA, LLC 2002-09-03 US disclosed
EP-0604641-B1 USE OF A COMBINATION CONTAINING AN AMINE OR AMINE-RELATED DERIVATIVE OF BENZOIC ACID AND AN AMINO-POLYSACCHARIDE IN THE MANUFACTURE OF A MEDICAMENT FOR THE TREATMENT OF INFLAMMATORY DISEASES SHAPIRO HOWARD K (US) 2002-03-20 EP disclosed
WO-1994000135-A1 COMPOSITION CONTAINING AMINE AND AMINE-RELATED DERIVATIVES OF BENZOIC ACID AND USES THEREFOR INCLUDING TREATING INFLAMMATORY DISEASES SHAPIRO HOWARD K (US) 1994-01-06 WO 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 (2 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-20050090553-A1 Compositions and method for treatment of chronic inflammatory diseases PCCA, HMGB1, PTGES GAPDH 304/4885TRPA1 441/4885MAPT 2712/4885
US-20080234380-A1 Compositions and method for treatment of chronic inflammatory diseases HMGB1, PCCA, QSOX1 GAPDH 341/4885TRPA1 589/4885MAPT 3087/4885

“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.