SCHEMBL3352799

SCHEMBL3352799

N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cnccn1

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
BACE1 P56817 9/20 0.37
CTSB P07858 6/20 0.37
CTSD P07339 1/20 0.34
HDAC3 O15379 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC2 Q92769 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32
KDM4E B2RXH2 4/20 0.32
ALDH1A1 P00352 2/20 0.32
HPGD P15428 1/20 0.32
PSMB5 P28074 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.30
NAMPT P43490 1/20 0.30
VNN1 O95497 1/20 0.30

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
SCHEMBL5435432 0.81 BACE1 (0.46) BACE1CTSBCTSD
SCHEMBL5435438 0.81 BACE1 (0.46) BACE1CTSBCTSD
SCHEMBL3348009 0.81 CYP1A2 (0.47) BACE1CTSBCTSDALDH1A1NAMPT
SCHEMBL3352638 0.80 BACE1 (0.44) BACE1CTSBCTSD
SCHEMBL3357631 0.77 BACE1 (0.35) BACE1CTSD
SCHEMBL13307674 0.77 BACE1 (0.36) BACE1CTSBCTSD
SCHEMBL3357034 0.75 BCHE (0.49) BACE1CTSD
SCHEMBL3351390 0.74 BACE1 (0.38) BACE1CTSBCTSD
SCHEMBL3351909 0.74 BACE1 (0.52) BACE1CTSBCTSD
SCHEMBL3350430 0.72 BACE1 (0.40) BACE1CTSD

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 10 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-7498436-B2 Substituted hydroxyethylamines PHARMACIA & UPJOHN COMPANY LLC (US) 2009-03-03 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
US-20060106256-A1 Substituted hydroxyethylamines PHARMACIA & UPJOHN COMPANY 2006-05-18 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 (4 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 BACE1 4/4885CTSB 1401/4885CTSD 2080/4885
US-20070213407-A1 Compounds to treat Alzheimer's disease PSEN2, PSEN1, CHAT BACE1 7/4885CTSB 721/4885CTSD 1351/4885
US-20060106256-A1 Substituted hydroxyethylamines HNMT, PNMT, BCHE BACE1 26/4885CTSB 734/4885CTSD 1109/4885
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 BACE1 1/4885CTSB 54/4885CTSD 96/4885

“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.