Sugi Predict

Sugi Predict / Compounds / SCHEMBL2822835

SCHEMBL2822835

SCHEMBL2822835

COc1cc(OC)cc(N2CCN(C(=O)[C@@H]3C[C@H](NCc4ccc(F)cc4F)CN3Cc3ccccc3)CC2)c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ BCHE P06276 3/20 0.51
▸ ACHE P22303 3/20 0.51
▸ BACE1 P56817 3/20 0.51
▸ SIGMAR1 Q99720 2/20 0.43
▸ MCHR1 Q99705 2/20 0.41
▸ TP53 P04637 1/20 0.39
▸ KDM1A O60341 2/20 0.39
▸ NPFFR1 Q9GZQ6 1/20 0.39
▸ NPFFR2 Q9Y5X5 1/20 0.39
▸ HRH3 Q9Y5N1 1/20 0.39
▸ KDM4E B2RXH2 3/20 0.39
▸ ALDH1A1 P00352 2/20 0.39
▸ MEN1 O00255 1/20 0.39
▸ KMT2A Q03164 1/20 0.39
▸ HTT P42858 2/20 0.39
▸ CYP1A2 P05177 1/20 0.38
▸ CYP3A4 P08684 1/20 0.38
▸ CYP2D6 P10635 1/20 0.38
▸ CYP2C9 P11712 1/20 0.38
▸ CYP2C19 P33261 1/20 0.38

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
SCHEMBL3639571 1.00 BCHE (0.51) BCHEACHEBACE1SIGMAR1MCHR1
SCHEMBL2820908 0.94 BCHE (0.50) BCHEACHEBACE1SIGMAR1TP53
SCHEMBL3976177 0.94 BCHE (0.49) BCHEACHEBACE1SIGMAR1TP53
SCHEMBL2817643 0.92 BCHE (0.56) BCHEACHEBACE1SIGMAR1MCHR1
SCHEMBL3637560 0.92 BCHE (0.56) BCHEACHEBACE1SIGMAR1MCHR1
SCHEMBL2820967 0.91 BCHE (0.53) BCHEACHEBACE1SIGMAR1MCHR1
SCHEMBL2818844 0.91 BCHE (0.55) BCHEACHEBACE1SIGMAR1MCHR1
SCHEMBL3641460 0.91 BCHE (0.55) BCHEACHEBACE1SIGMAR1MCHR1
SCHEMBL2820994 0.89 BCHE (0.52) BCHEACHEBACE1SIGMAR1MCHR1
SCHEMBL3640263 0.89 BCHE (0.52) BCHEACHEBACE1SIGMAR1MCHR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2155672-B1 PROLINAMIDE DERIVATIVES AS NK3 ANTAGONISTS HOFFMANN LA ROCHE (CH) 2010-10-27 — — EP disclosed
EP-2155672-A1 PROLINAMIDE DERIVATIVES AS NK3 ANTAGONISTS F. Hoffmann-Roche AG (CH) 2010-02-24 — — EP disclosed
US-7528136-B2 for the treatment of depression, pain, psychosis, Parkinson's disease, schizophrenia, anxiety and attention deficit hyperactivity disorder (ADHD); 2-{4-[(2S,4S)-1-benzyl-4-(2,4-difluoro-benzylamino)-pyrrolidine-2-carbonyl]-piperazin-1-yl}-benzonitrile HOFFMANN-LA ROCHE INC. (US) 2009-05-05 — — US disclosed
WO-2008148689-A1 PROLINAMIDE DERIVATIVES AS NK3 ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2008-12-11 — — WO disclosed
US-20080306086-A1 PROLINAMIDE DERIVATIVES AS NK3 ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2008-12-11 — — 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 (1 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-20080306086-A1 PROLINAMIDE DERIVATIVES AS NK3 ANTAGONISTS SLC6A3, OPRL1, OPRK1 BCHE 2225/4885ACHE 548/4885BACE1 1862/4885

“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.