Sugi Predict

Sugi Predict / Compounds / SCHEMBL2824461

SCHEMBL2824461

SCHEMBL2824461

O=C([C@@H]1C[C@H](NCc2ccc(F)cc2F)CN1Cc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ BCHE P06276 2/20 0.52
▸ ACHE P22303 2/20 0.52
▸ BACE1 P56817 2/20 0.52
▸ TSHR P16473 2/20 0.46
▸ CYP1A2 P05177 1/20 0.46
▸ CYP3A4 P08684 1/20 0.46
▸ CYP2D6 P10635 1/20 0.46
▸ CYP2C9 P11712 1/20 0.46
▸ CYP2C19 P33261 1/20 0.46
▸ KDM1A O60341 2/20 0.45
▸ MEN1 O00255 3/20 0.44
▸ KMT2A Q03164 3/20 0.44
▸ LMNA P02545 2/20 0.44
▸ MAPT P10636 2/20 0.44
▸ HTT P42858 2/20 0.44
▸ ALDH1A1 P00352 2/20 0.44
▸ POLB P06746 1/20 0.44
▸ NPSR1 Q6W5P4 1/20 0.44
▸ CHRM4 P08173 1/20 0.44
▸ SMN1; SMN2 Q16637 2/20 0.44

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
SCHEMBL3635608 1.00 BCHE (0.52) BCHEACHEBACE1TSHRCYP1A2
SCHEMBL2817643 0.94 BCHE (0.56) BCHEACHEBACE1TSHRCYP1A2
SCHEMBL3637560 0.94 BCHE (0.56) BCHEACHEBACE1TSHRCYP1A2
SCHEMBL2820967 0.93 BCHE (0.53) BCHEACHEBACE1TSHRCYP1A2
SCHEMBL2821432 0.92 BCHE (0.50) BCHEACHEBACE1TSHRCYP1A2
SCHEMBL2818844 0.92 BCHE (0.55) BCHEACHEBACE1TSHRCYP1A2
SCHEMBL3641460 0.92 BCHE (0.55) BCHEACHEBACE1TSHRCYP1A2
SCHEMBL3976177 0.91 BCHE (0.49) BCHEACHEBACE1TSHRKDM1A
SCHEMBL2820992 0.91 BCHE (0.51) BCHEACHEBACE1CYP1A2CYP3A4
SCHEMBL3636068 0.91 BCHE (0.51) BCHEACHEBACE1CYP1A2CYP3A4

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
US-20080306086-A1 PROLINAMIDE DERIVATIVES AS NK3 ANTAGONISTS HOFFMANN-LA ROCHE, INC. 2008-12-11 — — US disclosed
WO-2008148689-A1 PROLINAMIDE DERIVATIVES AS NK3 ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2008-12-11 — — WO 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.