SCHEMBL490731

SCHEMBL490731

COc1ccc(CC(C(=O)O)C(=O)O)cc1OC

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
LDHA P00338 2/20 1.00
ALDH1A1 P00352 1/20 0.56
ALOX15 P16050 2/20 0.55
ALOX12 P18054 1/20 0.55
CA2 P00918 3/20 0.55
MMP1 P03956 4/20 0.54
NPC1 O15118 1/20 0.54
LMNA P02545 1/20 0.54
HTT P42858 1/20 0.54
PKM P14618 1/20 0.54
MAPK1 P28482 1/20 0.52
CA1 P00915 2/20 0.51
CA9 Q16790 2/20 0.51
CA12 O43570 1/20 0.51
ATM Q13315 1/20 0.50
GAA P10253 1/20 0.50
NPSR1 Q6W5P4 1/20 0.50
STAT3 P40763 1/20 0.50

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
SCHEMBL10879303 0.92 LDHA (0.84) LDHAALDH1A1ALOX15ALOX12CA2
SCHEMBL9244545 0.90 LDHA (0.82) LDHAALDH1A1ALOX15ALOX12CA2
SCHEMBL27743033 0.89 LDHA (0.79) LDHAALDH1A1ALOX15ALOX12MMP1
SCHEMBL20721728 0.88 LDHA (0.78) LDHAALDH1A1ALOX15ALOX12CA2
SCHEMBL11911907 0.88 LDHA (0.78) LDHAALDH1A1ALOX15ALOX12CA2
SCHEMBL9245750 0.88 LDHA (0.77) LDHAALDH1A1ALOX15ALOX12CA2
SCHEMBL9781691 0.86 LDHA (0.76) LDHAALDH1A1ALOX15ALOX12CA2
SCHEMBL7513442 0.86 LDHA (0.76) LDHAALDH1A1ALOX15ALOX12CA2
SCHEMBL6171836 0.86 LDHA (0.76) LDHAALDH1A1ALOX15ALOX12MMP1
SCHEMBL8953697 0.86 LDHA (0.76) LDHAALDH1A1ALOX15ALOX12CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8268293-B2 Using compounds which do not themselves exhibit significant UV absorption in the UV-A or UV-B region, but are reactive under use conditions, such as 4-hydroxyphenylpropionic acid, or 2-ethylhexyl 4-hydroxy-3,5-dimethoxycinnamate, or polysiloxanes which contain benzylidenemalonic acid derivatives MERCK PATENT GMBH (DE) 2012-09-18 US disclosed
CN-101163659-B Antioxidants MERCK PATENT GMBH 2012-09-05 CN disclosed
US-8106233-B2 Applying di-2-ethylhexyl 4-hydroxy-3,5-dimethoxy-benzylmalonate; protective action against UV rays, oxidative stress on body cells, counters skin ageing MERCK PATENT GMBH (DE) 2012-01-31 US disclosed
US-20080171004-A1 Using compounds which do not themselves exhibit significant UV absorption in the UV-A or UV-B region, but are reactive under use conditions, such as 4-hydroxyphenylpropionic acid, or 2-ethylhexyl 4-hydroxy-3,5-dimethoxycinnamate, or polysiloxanes which contain benzylidenemalonic acid derivatives MERCK PATENT GMBH (DE) 2008-07-17 US disclosed
US-20080152603-A1 Antioxidants SUSONITY Commercial GmbH (DE) 2008-06-26 US disclosed
CN-101163659-A Antioxidants MERCK PATENT GMBH (DE) 2008-04-16 CN disclosed
EP-1871339-A1 UV PROTECTION Merck Patent GmbH (DE) 2008-01-02 EP disclosed
EP-1871735-A1 ANTIOXIDANTS Merck Patent GmbH (DE) 2008-01-02 EP disclosed
WO-2006111233-A1 ANTIOXIDANTS MERCK PATENT GMBH (DE) 2006-10-26 WO disclosed
WO-2006111234-A1 UV PROTECTION MERCK PATENT GMBH (DE) 2006-10-26 WO disclosed
US-5414108-A From a Meldrum's acid derivative BIOGAL GYOGYSZERGRAR (HU) 1995-05-09 US disclosed
US-5350872-A Decyclization and decarboxylation of a 1,3-dioxane-4,6-dione BIOGAL GYOGYSZERGRAR (HU) 1994-09-27 US disclosed
EP-0578850-A1 Process for the preparation of carboxylic acids and derivatives of them BIOGAL GYOGYSZERGYAR (HU) 1994-01-19 EP 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-20080152603-A1 Antioxidants GPX4, GPX1, CAT LDHA 612/4885ALDH1A1 181/4885ALOX15 156/4885
US-20080171004-A1 Using compounds which do not themselves exhibit significant UV absorption in the UV-A or UV-B region, but are reactive under use conditions, such as 4-hydroxyphenylpropionic acid, or 2-ethylhexyl 4-hydroxy-3,5-dimethoxycinnamate, or polysiloxanes which contain benzylidenemalonic acid derivatives HPD, HAAO, UGT1A6 LDHA 843/4885ALDH1A1 314/4885ALOX15 1546/4885

“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.