SCHEMBL4129439

SCHEMBL4129439

Cc1ccccc1-c1cnc(N2CCN(C)CC2)nc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 20/20 1.00
CYP3A4 P08684 3/20 0.52
TACR3 P29371 1/20 0.45

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
SCHEMBL4124287 0.90 TACR1 (0.82) TACR1TACR3
SCHEMBL4125582 0.90 TACR1 (0.82) TACR1CYP3A4TACR3
SCHEMBL4130115 0.90 TACR1 (0.82) TACR1CYP3A4TACR3
SCHEMBL2142457 0.87 TACR1 (1.00) TACR1CYP3A4TACR3
Netupitant SCHEMBL29809811 0.81 TACR1 (1.00) TACR1CYP3A4TACR3
Netupitant SCHEMBL445804 0.81 TACR1 (1.00) TACR1CYP3A4TACR3
Netupitant SCHEMBL30800106 0.81 TACR1 (0.98) TACR1CYP3A4TACR3
Netupitant SCHEMBL6637560 0.81 TACR1 (0.98) TACR1CYP3A4TACR3
Netupitant SCHEMBL17222804 0.81 TACR1 (0.98) TACR1CYP3A4TACR3
SCHEMBL5802858 0.80 TACR1 (0.73) TACR1CYP3A4TACR3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160030474-A1 Brain, Spinal and Nerve Injury Treatment EUSTRALIS PHARMACEUTICALS LIMITED (AU) 2016-02-04 US claimed
US-20090253698-A1 Brain, Spinal and Nerve Injury Treatment EUSTRALIS PHARMACEUTICALS LIMITED (AU) 2009-10-08 US claimed
US-20050107380-A1 Brain, spinal and nerve injury treatment EUSTRALIS PHARMACEUTICALS LIMITED (AU) 2005-05-19 US claimed
EP-1187814-B1 5-PHENYL-PYRIMIDINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2004-08-18 EP claimed
US-6756380-B1 NEUROKININ 1 RECEPTOR ANTAGONISTS HOFFMANN-LA ROCHE INC. 2004-06-29 US claimed
EP-1187814-A2 5-PHENYL-PYRIMIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-03-20 EP claimed
WO-2000073278-A2 5-PHENYL-PYRIMIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-12-07 WO claimed
US-10201568-B2 Brain, spinal, and nerve injury treatment EUSTRALIS PHARMACEUTICALS LIMITED (AU) 2019-02-12 US disclosed
US-20180071333-A1 BRAIN, SPINAL, AND NERVE INJURY TREATMENT EUSTRALIS PHARMACEUTICALS LIMITED (AU) 2018-03-15 US disclosed
US-20160030474-A1 Brain, Spinal and Nerve Injury Treatment EUSTRALIS PHARMACEUTICALS LIMITED (AU) 2016-02-04 US disclosed
US-9186404-B2 Brain, spinal and nerve injury treatment EUSTRALIS PHARMACEUTICALS LIMITED (AU) 2015-11-17 US disclosed
US-20090253698-A1 Brain, Spinal and Nerve Injury Treatment EUSTRALIS PHARMACEUTICALS LIMITED (AU) 2009-10-08 US disclosed
US-20050107380-A1 Brain, spinal and nerve injury treatment EUSTRALIS PHARMACEUTICALS LIMITED (AU) 2005-05-19 US disclosed
EP-1187814-B1 5-PHENYL-PYRIMIDINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2004-08-18 EP disclosed
US-6756380-B1 NEUROKININ 1 RECEPTOR ANTAGONISTS HOFFMANN-LA ROCHE INC. 2004-06-29 US disclosed
EP-1187814-A2 5-PHENYL-PYRIMIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-03-20 EP disclosed
WO-2000073278-A2 5-PHENYL-PYRIMIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-12-07 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 (5 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-20180071333-A1 BRAIN, SPINAL, AND NERVE INJURY TREATMENT TACR1, TACR2, NPSR1 TACR1 1/4885CYP3A4 2669/4885TACR3 43/4885
US-20050107380-A1 Brain, spinal and nerve injury treatment TACR1, TACR2, NMUR1 TACR1 1/4885CYP3A4 3086/4885TACR3 50/4885
US-20160030474-A1 Brain, Spinal and Nerve Injury Treatment TACR1, TACR2, NMUR1 TACR1 1/4885CYP3A4 3086/4885TACR3 50/4885
US-10201568-B2 Brain, spinal, and nerve injury treatment TACR1, TACR2, NPSR1 TACR1 1/4885CYP3A4 2669/4885TACR3 43/4885
US-20090253698-A1 Brain, Spinal and Nerve Injury Treatment TACR1, TACR2, NMUR1 TACR1 1/4885CYP3A4 3086/4885TACR3 50/4885

“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.