SCHEMBL5383935

SCHEMBL5383935

COc1ccc(CN(CC(O)c2ccc([N+](=O)[O-])cc2)C(=O)OC(C)(C)C)c(OC)c1

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 0.40
L3MBTL1 Q9Y468 2/20 0.40
LMNA P02545 1/20 0.40
CETP P11597 1/20 0.39
MAPT P10636 3/20 0.38
KMT2A Q03164 4/20 0.38
MEN1 O00255 2/20 0.38
HTR1A P08908 1/20 0.38
TP53 P04637 1/20 0.38
GAA P10253 2/20 0.38
MMP1 P03956 1/20 0.37
MMP2 P08253 1/20 0.37
MMP9 P14780 1/20 0.37
MMP8 P22894 1/20 0.37
MMP13 P45452 1/20 0.37
KDM4E B2RXH2 2/20 0.37
ALDH1A1 P00352 2/20 0.37
NPC1 O15118 1/20 0.36

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
SCHEMBL6600294 0.88 MAPT (0.43) SMN1; SMN2L3MBTL1LMNAMAPTKMT2A
SCHEMBL30479647 0.78 ALDH1A1 (0.42) SMN1; SMN2LMNACETPKMT2AMEN1
SCHEMBL25980663 0.78 ALDH1A1 (0.42) SMN1; SMN2LMNACETPKMT2AMEN1
SCHEMBL1680888 0.77 NPC1 (0.44) SMN1; SMN2LMNAMAPTKMT2AMEN1
SCHEMBL16796536 0.77 NPC1 (0.44) SMN1; SMN2LMNAMAPTKMT2AMEN1
SCHEMBL16796556 0.77 NPC1 (0.44) SMN1; SMN2LMNAMAPTKMT2AMEN1
SCHEMBL192119 0.75 ALDH1A1 (0.45) SMN1; SMN2L3MBTL1LMNAKMT2AMEN1
SCHEMBL1993399 0.75 NPC1 (0.43) SMN1; SMN2L3MBTL1LMNAMAPTKMT2A
SCHEMBL1993403 0.75 NPC1 (0.43) SMN1; SMN2L3MBTL1LMNAMAPTKMT2A
SCHEMBL2527806 0.74 MEN1 (0.40) L3MBTL1KMT2AMEN1GAAKDM4E

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-7285664-B2 Heterocyclic or benzenic derivatives of lipoic acid, their preparation and their use as medicaments S.C.R.A.S. SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (FR) 2007-10-23 US disclosed
US-20050227991-A1 New heterocyclic or benzenic derivatives of lipoic acid, their preparation and their use as medicaments IPSEN PHARMA S.A.S. (FR) 2005-10-13 US disclosed
US-6936715-B2 Lipoic acid heterocyclic or benzene derivatives, preparation and use thereof as medicines SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (FR) 2005-08-30 US disclosed
US-6887891-B2 Derivatives of lipoic acid, their preparation, their use as medicaments and the pharmaceutical compositions containing them SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (S.C.R.A.S.) (FR) 2005-05-03 US disclosed
US-20040019084-A1 New derivatives of lipoic acid, their preparation, their use as medicaments and the pharmaceutical compositions containing them SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATION SCIENTIFIQUES (S.C.R.A.S) 2004-01-29 US disclosed
US-20030105107-A1 Novel lipoic acid heterocyclic or benzene derivatives, preparation and use thereof as medicines IPSEN PHARMA S.A.S. (FR) 2003-06-05 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-20040019084-A1 New derivatives of lipoic acid, their preparation, their use as medicaments and the pharmaceutical compositions containing them NOS1, NOS2, LPO SMN1; SMN2 3862/4885L3MBTL1 3904/4885LMNA 2000/4885
US-20030105107-A1 Novel lipoic acid heterocyclic or benzene derivatives, preparation and use thereof as medicines LTC4S, LPO, COASY SMN1; SMN2 2961/4885L3MBTL1 1583/4885LMNA 990/4885
US-20050227991-A1 New heterocyclic or benzenic derivatives of lipoic acid, their preparation and their use as medicaments LPO, LTC4S, BBOX1 SMN1; SMN2 3393/4885L3MBTL1 1698/4885LMNA 724/4885

“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.