SCHEMBL1400971

SCHEMBL1400971

O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[C@H](N2CCNCC2)C[C@H]1Cc1ccccc1

nearest known ligand 0.69

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 17/20 0.69
TACR3 P29371 1/20 0.55
MITF O75030 1/20 0.48
CA1 P00915 2/20 0.47
CA2 P00918 2/20 0.47
CA4 P22748 2/20 0.47
CA9 Q16790 2/20 0.47

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
SCHEMBL1401249 1.00 TACR1 (0.69) TACR1TACR3MITFCA1CA2
SCHEMBL1400972 1.00 TACR1 (0.69) TACR1TACR3MITFCA1CA2
SCHEMBL14098402 0.94 TACR1 (0.67) TACR1TACR3MITFCA1CA2
SCHEMBL14017628 0.91 TACR1 (0.68) TACR1TACR3MITFCA1CA2
SCHEMBL4819222 0.91 TACR1 (0.68) TACR1TACR3MITFCA1CA2
SCHEMBL4819217 0.91 TACR1 (0.68) TACR1TACR3MITFCA1CA2
SCHEMBL13871829 0.91 TACR1 (0.62) TACR1TACR3MITF
SCHEMBL13818197 0.91 TACR1 (0.62) TACR1TACR3MITF
SCHEMBL12809390 0.91 TACR1 (0.65) TACR1TACR3MITFCA1CA2
SCHEMBL13756721 0.89 TACR1 (0.62) TACR1TACR3MITFCA1CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1581518-B1 SUBSTITUTED 1-PIPERIDIN-4-YL-4-PYRROLIDIN-3-YL-PIPERAZINE DERIVATIVES AND THEIR USE AS NEUROKININ ANTAGONISTS JANSSEN PHARMACEUTICA NV (BE) 2011-03-02 EP disclosed
US-7795261-B2 Substituted 1-piperidin-4-yl-4-pyrrolidin-3-yl-piperazine derivatives and their use as neurokinin antagonists JANSSEN PHARMACEUTICA NV (BE) 2010-09-14 US disclosed
US-7572786-B2 Irritable bowel syndrome; tachykinin mediated condition such as schizophrenia, emesis, anxiety, depression, irritable bowel syndrome, circadian rhythm disturbances, pain, neurogenic inflammation, asthma, micturition disorder or nociception JANSSEN PHARMACEUTICA, N.V. (BE) 2009-08-11 US disclosed
US-7514424-B2 Substituted 4-(4-piperidin-4-yl-piperazin-1-yl)-azepane derivatives and their use as neurokinin antagonists JANSSEN PHARMACEUTICA N.V. (BE) 2009-04-07 US disclosed
EP-1551804-B1 SUBSTITUTED 1,4-DI-PIPERIDIN-4-YL-PIPERAZINE DERIVATIVES AND THEIR USE AS NEUROKININ ANTAGONISTS JANSSEN PHARMACEUTICA NV (BE) 2008-12-24 EP disclosed
US-7435736-B2 Substituted 1-piperidin-4-yl-4-azetidin-3-yl-piperazine derivatives and their use as neurokinin antagonists JANSSEN PHARMACEUTICA, N.V. (BE) 2008-10-14 US disclosed
US-7410970-B2 Substituted 1,4,-di-piperidin-4-yl-piperazine derivatives and their use as neurokinin antagonists JANSSEN PHARMACEUTICA, N.V. (BE) 2008-08-12 US disclosed
EP-1578744-B1 SUBSTITUTED 4-(4-PIPERIDIN-4-YL-PIPERAZIN-1-YL)-AZEPANE DERIVATIVES AND THEIR USE AS NEUROKININ ANTAGONISTS JANSSEN PHARMACEUTICA NV (BE) 2008-07-09 EP disclosed
EP-1578425-B1 SUBSTITUTED 1-PIPERIDIN-3-YL-4-PIPERIDIN-4-YL-PIPERAZINE DERIVATIVES AND THEIR USE AS NEUROKININ ANTAGONISTS JANSSEN PHARMACEUTICA NV (BE) 2007-11-21 EP disclosed
US-20060167008-A1 Substituted 1,4,-di-piperidin-4-yl-piperazine derivatives and their use as neurokinin antagonists ELANCO ANIMAL HEALTH IRELAND LIMITED (IE) 2006-07-27 US disclosed
US-20060058285-A1 Substituted 4-(4-piperidin-4-yl-piperazin-1-yl)-azepane derivatives and their use as neurokinin antagonists JANSSEN PHARMACEUTICA N.V. (BE) 2006-03-16 US disclosed
US-20060040950-A1 Substituted 1-piperidin-4-yl-4-pyrrolidin-3-yl-piperazine derivatives and their use as neurokinin antagonists JANSSEN PHARMACEUTICA N.V. (BE) 2006-02-23 US disclosed
EP-1578744-A1 SUBSTITUTED 4-(4-PIPERIDIN-4-YL-PIPERAZIN-1-YL)-AZEPANE DERIVATIVES AND THEIR USE AS NEUROKININ ANTAGONISTS JANSSEN PHARMACEUTICA N.V. (BE) 2005-09-28 EP disclosed
EP-1578425-A1 SUBSTITUTED 1-PIPERIDIN-3-YL-4-PIPERIDIN-4-YL-PIPERAZINE DERIVATIVES AND THEIR USE AS NEUROKININ ANTAGONISTS JANSSEN PHARMACEUTICA N.V. (BE) 2005-09-28 EP disclosed
EP-1551804-A1 SUBSTITUTED 1,4-DI-PIPERIDIN-4-YL-PIPERAZINE DERIVATIVES AND THEIR USE AS NEUROKININ ANTAGONISTS Janssen Pharmaceutica N.V. (BE) 2005-07-13 EP disclosed
WO-2004110415-A2 SUBSTITUTED 1, 4-DI-PIPERIDIN-4-YL-PIPERAZINE DERIVATIVE COMBINED WITH AN OPIOID ANALGESIC AND THEIR USE FOR THE TREATMENT OF PAIN AND SIDE-EFFECTS ASSOCIATED WITH OPIOID-BASED TREATMENTS JANSSEN PHARMACEUTICA N.V. (BE) 2004-12-23 WO disclosed
WO-2004056805-A1 SUBSTITUTED 4-(4-PIPERIDIN-4-YL-PIPERAZIN-1-YL)-AZEPANE DERIVATIVES AND THEIR USE AS NEUROKININ ANTAGONISTS JANSSEN PHARMACEUTICA N.V. (BE) 2004-07-08 WO disclosed
WO-2004056772-A1 SUBSTITUTED 1,4-DI-PIPERIDIN-4-YL-PIPERAZINE DERIVATIVES AND THEIR USE AS TACHYKININ ANTAGONISTS JANSSEN PHARMACEUTICA N.V. (BE) 2004-07-08 WO disclosed
WO-2004056364-A1 SUBSTITUTED 1-PIPERIDIN-3-YL-4-PIPERIDIN-4-YL-PIPERAZINE DERIVATIVES AND THEIR USE AS NEUROKININ ANTAGONISTS JANSSEN PHARMACEUTICA N.V. (BE) 2004-07-08 WO disclosed
WO-2004033428-A1 SUBSTITUTED 1,4-DI-PIPERIDIN-4-YL-PIPERAZINE DERIVATIVES AND THEIR USE AS NEUROKININ ANTAGONISTS JANSSEN PHARMACEUTICA N.V. (BE) 2004-04-22 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 (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-20060167008-A1 Substituted 1,4,-di-piperidin-4-yl-piperazine derivatives and their use as neurokinin antagonists NPSR1, VIP, TACR1 TACR1 3/4885TACR3 575/4885MITF 3784/4885
US-20060058285-A1 Substituted 4-(4-piperidin-4-yl-piperazin-1-yl)-azepane derivatives and their use as neurokinin antagonists NPSR1, TACR1, NPY1R TACR1 2/4885TACR3 348/4885MITF 4338/4885
US-20060040950-A1 Substituted 1-piperidin-4-yl-4-pyrrolidin-3-yl-piperazine derivatives and their use as neurokinin antagonists NPSR1, TACR1, VIP TACR1 2/4885TACR3 252/4885MITF 3677/4885

“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.