SCHEMBL3913679

SCHEMBL3913679

COc1ccc2c(c1)C(NC[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)CCC2

nearest known ligand 0.56

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
BACE1 P56817 10/20 0.56
CTSD P07339 9/20 0.56
DRD2 P14416 1/20 0.42
DRD4 P21917 1/20 0.42
KMT2A Q03164 1/20 0.41
KDM1A O60341 1/20 0.41
MAOA P21397 1/20 0.41
MAOB P27338 1/20 0.41
ALDH1A1 P00352 1/20 0.40
NQO2 P16083 1/20 0.39
MTNR1A P48039 1/20 0.39
MTNR1B P49286 1/20 0.39

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
SCHEMBL13306179 1.00 BACE1 (0.56) BACE1CTSDDRD2DRD4KMT2A
SCHEMBL4041567 0.89 KDM1A (0.49) BACE1CTSDDRD2DRD4KMT2A
SCHEMBL4045255 0.89 KDM1A (0.49) BACE1CTSDDRD2DRD4KMT2A
SCHEMBL14577807 0.88 BACE1 (0.62) BACE1CTSDDRD2DRD4
SCHEMBL13316020 0.87 BACE1 (0.73) BACE1CTSDKMT2A
SCHEMBL8282226 0.87 BACE1 (0.73) BACE1CTSDKMT2A
SCHEMBL2874641 0.87 BACE1 (0.73) BACE1CTSDKMT2A
Hydrochloric Acid SCHEMBL3162455 0.86 BACE1 (0.71) BACE1CTSDKMT2A
Hydrochloric Acid SCHEMBL2867729 0.86 BACE1 (0.71) BACE1CTSDKMT2A
SCHEMBL5714190 0.85 BACE1 (0.73) 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 7 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-7498436-B2 Substituted hydroxyethylamines PHARMACIA & UPJOHN COMPANY LLC (US) 2009-03-03 US disclosed
US-20070213407-A1 Compounds to treat Alzheimer's disease ELAN PHARMACEUTICALS AND PHARMACIA & UPJOHN COMPANY LLC 2007-09-13 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 (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 BACE1 4/4885CTSD 2080/4885DRD2 1563/4885
US-20070213407-A1 Compounds to treat Alzheimer's disease PSEN2, PSEN1, CHAT BACE1 7/4885CTSD 1351/4885DRD2 1600/4885
US-20060106256-A1 Substituted hydroxyethylamines HNMT, PNMT, BCHE BACE1 26/4885CTSD 1109/4885DRD2 628/4885

“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.