SCHEMBL3353556

SCHEMBL3353556

N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc(C(F)(F)F)cc1

nearest known ligand 0.51

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
BCHE P06276 5/20 0.50
DNM1 Q05193 1/20 0.50
BACE1 P56817 6/20 0.47
OPRD1 P41143 1/20 0.44
OPRK1 P41145 1/20 0.44
SLC6A11 P48066 1/20 0.43
ANPEP P15144 1/20 0.43
MEN1 O00255 1/20 0.42
ALDH1A1 P00352 1/20 0.42
GAA P10253 1/20 0.42
MAPT P10636 1/20 0.42
KMT2A Q03164 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
PPARG P37231 1/20 0.41
PPARA Q07869 1/20 0.41
F2 P00734 1/20 0.41
CSNK1E P49674 1/20 0.41
FPR2 P25090 1/20 0.41

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
SCHEMBL7608334 0.88 BACE1 (0.52) BCHEBACE1F2
SCHEMBL496172 0.87 BCHE (0.61) BCHEDNM1BACE1OPRD1OPRK1
SCHEMBL7951036 0.87 BCHE (0.61) BCHEDNM1BACE1OPRD1OPRK1
SCHEMBL2605624 0.87 BCHE (0.61) BCHEDNM1BACE1OPRD1OPRK1
SCHEMBL3353939 0.87 BCHE (0.61) BCHEDNM1BACE1OPRD1OPRK1
SCHEMBL3455222 0.87 BACE1 (0.62) BCHEBACE1
SCHEMBL8276492 0.87 BACE1 (0.62) BCHEBACE1
SCHEMBL161260 0.87 BACE1 (0.62) BCHEBACE1
SCHEMBL3351031 0.87 BCHE (0.60) BCHEDNM1BACE1OPRD1OPRK1
SCHEMBL30318984 0.87 BCHE (0.60) BCHEDNM1BACE1OPRD1OPRK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-2004502669-A 2004-01-29 JP claimed
EP-1353898-A2 COMPOUNDS TO TREAT ALZHEIMER'S DISEASE Elan Pharmaceuticals, Inc. (US) 2003-10-22 EP claimed
US-20020128255-A1 Compounds to treat alzheimer's disease PHARMACIA & UPJOHN COMPANY 2002-09-12 US claimed
WO-2002002512-A2 COMPOUNDS TO TREAT ALZHEIMER'S DISEASE ELAN PHARMACEUTICALS, INC. (US) 2002-01-10 WO claimed
US-7727997-B2 N,N′-substituted-1,3-diamino-2-hydroxypropane derivatives ELAN PHARMACEUTICALS, INC. (US) 2010-06-01 US disclosed
US-20070213316-A1 Compounds that are effective inhibitors of beta-secretase; inhibitors of beta-secretase-mediated cleavage of amyloid precursor proteins; effective inhibitors of A beta production, and/or are effective to reduce amyloid beta deposits or plaques; treatment of disorders such as Alzheimer's Disease ELAN PHARMACEUTICALS, INC. 2007-09-13 US disclosed
US-20070213407-A1 Compounds to treat Alzheimer's disease ELAN PHARMACEUTICALS AND PHARMACIA & UPJOHN COMPANY LLC 2007-09-13 US disclosed
US-7176242-B2 N,N′-substituted-1,3-diamino-2-hydroxypropane derivatives ELAN PHARMACEUTICALS, INC. (US) 2007-02-13 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-20020128255-A1 Compounds to treat alzheimer's disease PSEN2, PSEN1, APP BCHE 12/4885DNM1 797/4885BACE1 4/4885
US-20070213407-A1 Compounds to treat Alzheimer's disease PSEN2, PSEN1, CHAT BCHE 8/4885DNM1 1107/4885BACE1 7/4885
US-20070213316-A1 Compounds that are effective inhibitors of beta-secretase; inhibitors of beta-secretase-mediated cleavage of amyloid precursor proteins; effective inhibitors of A beta production, and/or are effective to reduce amyloid beta deposits or plaques; treatment of disorders such as Alzheimer's Disease BACE1, BACE2, APP BCHE 17/4885DNM1 828/4885BACE1 1/4885

“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.