Sugi Predict

Sugi Predict / Compounds / SCHEMBL3352030

SCHEMBL3352030

SCHEMBL3352030

CCc1cccc(CN(C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H](CC(C)C)NC(=O)O[C@H]2CCOC2)C(=O)OCc2ccccc2)c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MLNR O43193 1/20 0.46
▸ ABCB11 O95342 1/20 0.46
▸ LMNA P02545 1/20 0.46
▸ CTSD P07339 1/20 0.46
▸ CYP3A4 P08684 1/20 0.46
▸ CYP3A5 P20815 1/20 0.46
▸ CNR1 P21554 1/20 0.46
▸ TBXAS1 P24557 1/20 0.46
▸ ADRA1A P35348 1/20 0.46
▸ CTSB P07858 4/20 0.45
▸ BACE1 P56817 4/20 0.45
▸ CTSL P07711 3/20 0.43
▸ CTSS P25774 3/20 0.43
▸ CTSK P43235 3/20 0.43
▸ PSEN1 P49768 9/20 0.43
▸ PSEN2 P49810 9/20 0.43
▸ APH1B Q8WW43 9/20 0.43
▸ NCSTN Q92542 9/20 0.43
▸ APH1A Q96BI3 9/20 0.43
▸ PSENEN Q9NZ42 9/20 0.43

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
SCHEMBL4666351 0.85 BACE1 (0.62) CTSDCTSBBACE1
SCHEMBL3350368 0.83 CTSB (0.58) CTSBBACE1
SCHEMBL6695303 0.82 CTSD (0.36) MLNRABCB11LMNACTSDCYP3A4
SCHEMBL469825 0.78 MLNR (0.65) MLNRABCB11LMNACTSDCYP3A4
SCHEMBL3489857 0.76 PSEN1 (0.51) CTSBBACE1PSEN1PSEN2APH1B
SCHEMBL5373672 0.76 CTSB (0.47) CTSBBACE1CTSLCTSS
SCHEMBL14131404 0.73 BACE1 (0.40) MLNRABCB11LMNACTSDCYP3A4
SCHEMBL30128823 0.72 MLNR (0.51) MLNRABCB11LMNACTSDCYP3A4
SCHEMBL30128821 0.72 MLNR (0.51) MLNRABCB11LMNACTSDCYP3A4
SCHEMBL14131476 0.72 CTSB (0.48) MLNRABCB11LMNACTSDCYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040171881-A1 N,N'-substituted-1,3-diamino-2-hydroxypropane derivatives PHARMACIA & UPJOHN COMPANY 2004-09-02 — — US 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-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 (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-20040171881-A1 N,N'-substituted-1,3-diamino-2-hydroxypropane derivatives BACE1, BACE2, PSEN1 MLNR 3437/4885ABCB11 3844/4885LMNA 426/4885
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 MLNR 4311/4885ABCB11 4472/4885LMNA 479/4885

“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.