SCHEMBL4729153

SCHEMBL4729153

Cc1ccccc1-c1cc([N+]2([O-])CCN(C=O)CC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.64

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 18/20 0.64
GPBAR1 Q8TDU6 2/20 0.40

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
SCHEMBL4726864 0.91 TACR1 (0.65) TACR1GPBAR1
SCHEMBL4729266 0.89 TACR1 (0.61) TACR1
Water SCHEMBL4726783 0.88 TACR1 (0.60) TACR1
SCHEMBL4672424 0.88 TACR1 (0.61) TACR1
SCHEMBL4672500 0.87 TACR1 (0.57) TACR1
SCHEMBL4672660 0.87 TACR1 (0.58) TACR1GPBAR1
SCHEMBL4670072 0.85 TACR1 (0.56) TACR1
SCHEMBL905370 0.85 TACR1 (0.84) TACR1GPBAR1
SCHEMBL4673046 0.84 TACR1 (0.56) TACR1GPBAR1
SCHEMBL4675798 0.83 TACR1 (0.54) TACR1GPBAR1

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 28 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110053954-A1 METHOD OF TREATMENT AND/OR PREVENTION OF BRAIN, SPINAL OR NERVE INJURY HOFFMANN TORSTEN 2011-03-03 US claimed
EP-1303490-B1 N-OXIDES AS NK1 RECEPTOR ANTAGONIST PRODRUGS OF 4-PHENYL-PYRIDINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2008-07-09 EP claimed
US-20060247240-A1 Method of treatment and/or prevention of brain, spinal or nerve injury HOFFMANN TORSTEN 2006-11-02 US claimed
EP-1621195-A2 The use of pyridinic NK-1 receptor antagonists for the treatment of brain, spinal or nerve injury F.HOFFMANN-LA ROCHE AG (CH) 2006-02-01 EP claimed
US-20030149039-A1 For therapy of disease responsive to antagonist modulation of the Neurokinin-1 (NK-1) receptor in a patient HOFFMANN TORSTEN (DE) 2003-08-07 US claimed
US-20030083345-A1 Method of treatment and/or prevention of brain, spinal or nerve injury F. HOFFMANN-LA ROCHE AG (CH) 2003-05-01 US claimed
EP-1303490-A1 N-OXIDES AS NK1 RECEPTOR ANTAGONIST PRODRUGS OF 4-PHENYL-PYRIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-04-23 EP claimed
US-20030004157-A1 Use of NK-1 receptor antagonists against benign prostatic hyperplasia F. HOFFMANN-LA ROCHE AG (CH) 2003-01-02 US claimed
US-20020045642-A1 NK-1 receptor active amine oxide prodrugs HOFFMANN-LA ROCHE INC. 2002-04-18 US claimed
WO-2002006236-A1 N-OXIDES AS NK1 RECEPTOR ANTAGONIST PRODRUGS OF 4-PHENYL-PYRIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-01-24 WO claimed
US-20110053954-A1 METHOD OF TREATMENT AND/OR PREVENTION OF BRAIN, SPINAL OR NERVE INJURY HOFFMANN TORSTEN 2011-03-03 US disclosed
EP-1303490-B1 N-OXIDES AS NK1 RECEPTOR ANTAGONIST PRODRUGS OF 4-PHENYL-PYRIDINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2008-07-09 EP disclosed
US-20060247240-A1 Method of treatment and/or prevention of brain, spinal or nerve injury HOFFMANN TORSTEN 2006-11-02 US disclosed
EP-1621195-A2 The use of pyridinic NK-1 receptor antagonists for the treatment of brain, spinal or nerve injury F.HOFFMANN-LA ROCHE AG (CH) 2006-02-01 EP disclosed
US-6897226-B2 NK-1 receptor active amine oxide prodrugs HOFFMANN-LA ROCHE INC. (US) 2005-05-24 US disclosed
EP-1303490-A1 N-OXIDES AS NK1 RECEPTOR ANTAGONIST PRODRUGS OF 4-PHENYL-PYRIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-04-23 EP disclosed
WO-2003006016-A2 USE OF NK-1 RECEPTOR ANTAGONISTS WITH PYRIDINIC STRUCTURE, FOR THE TREATMENT OF BRAIN, SPINAL OR NERVE INJURY F. HOFFMANN-LA ROCHE AG (CH) 2003-01-23 WO disclosed
US-20030004157-A1 Use of NK-1 receptor antagonists against benign prostatic hyperplasia F. HOFFMANN-LA ROCHE AG (CH) 2003-01-02 US disclosed
US-20020045642-A1 NK-1 receptor active amine oxide prodrugs HOFFMANN-LA ROCHE INC. 2002-04-18 US disclosed
WO-2002006236-A1 N-OXIDES AS NK1 RECEPTOR ANTAGONIST PRODRUGS OF 4-PHENYL-PYRIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-01-24 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 (6 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-20110053954-A1 METHOD OF TREATMENT AND/OR PREVENTION OF BRAIN, SPINAL OR NERVE INJURY NTSR1, NTRK2, NMUR1 TACR1 14/4885GPBAR1 430/4885
US-20030004157-A1 Use of NK-1 receptor antagonists against benign prostatic hyperplasia KLK3, TACR1, TACR2 TACR1 2/4885GPBAR1 84/4885
US-20030149039-A1 For therapy of disease responsive to antagonist modulation of the Neurokinin-1 (NK-1) receptor in a patient BDKRB2, BDKRB1, TACR1 TACR1 3/4885GPBAR1 116/4885
US-20030083345-A1 Method of treatment and/or prevention of brain, spinal or nerve injury NTRK2, NTSR1, NMUR1 TACR1 9/4885GPBAR1 333/4885
US-20020045642-A1 NK-1 receptor active amine oxide prodrugs TACR1, BDKRB1, NPSR1 TACR1 1/4885GPBAR1 145/4885
US-20060247240-A1 Method of treatment and/or prevention of brain, spinal or nerve injury NTSR1, NTRK2, NMUR1 TACR1 10/4885GPBAR1 457/4885

“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.