SCHEMBL568587

SCHEMBL568587

O=CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
RHOC P08134 2/20 0.46
RHOA P61586 2/20 0.46
ADH1B P00325 1/20 0.45
ADH1C P00326 1/20 0.45
ADH1A P07327 1/20 0.45
ADH7 P40394 1/20 0.45
MTOR P42345 2/20 0.45
TACR1 P25103 5/20 0.44
MLYCD O95822 1/20 0.44
IDO1 P14902 2/20 0.42
P2RX1 P51575 1/20 0.40
TMPRSS4 Q9NRS4 1/20 0.40
GPBAR1 Q8TDU6 2/20 0.38
DAO P14920 2/20 0.38
CES2 O00748 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
Hydrochloric Acid SCHEMBL3143818 0.98 RHOC (0.45) RHOCRHOAADH1BADH1CADH1A
Hydrochloric Acid SCHEMBL3152128 0.98 RHOC (0.45) RHOCRHOAADH1BADH1CADH1A
SCHEMBL4879443 0.89 CYP3A4 (0.41) RHOCRHOAADH1BADH1CADH1A
Fumaric Acid SCHEMBL6016595 0.88 TACR1 (0.46) RHOCRHOAADH1BADH1CADH1A
Hydrochloric Acid SCHEMBL5394069 0.88 CYP3A4 (0.40) RHOCRHOAADH1BADH1CADH1A
SCHEMBL568256 0.82 ADH1B (0.53) ADH1BADH1CADH1AADH7MLYCD
SCHEMBL3400670 0.81 TACR1 (0.46) RHOCRHOAMTORTACR1MLYCD
SCHEMBL5084706 0.81 TACR1 (0.59) RHOCRHOAMTORTACR1MLYCD
SCHEMBL3310761 0.80 ADH1B (0.55) ADH1BADH1CADH1AADH7MTOR
Hydrochloric Acid SCHEMBL6682230 0.79 TACR1 (0.44) RHOCRHOAMTORTACR1MLYCD

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 248 patents — showing the first 20. 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-20110053954-A1 METHOD OF TREATMENT AND/OR PREVENTION OF BRAIN, SPINAL OR NERVE INJURY HOFFMANN TORSTEN 2011-03-03 US claimed
US-20100152446-A1 Piperidine Derivatives NERRE THERAPEUTICS LIMITED (GB) 2010-06-17 US claimed
EP-1921064-B1 Pharmaceutical composition GLAXO GROUP LTD (GB) 2010-05-19 EP claimed
US-20100081667-A1 Chemical Compounds ALVARO GIUSEPPE 2010-04-01 US claimed
US-20090253698-A1 Brain, Spinal and Nerve Injury Treatment EUSTRALIS PHARMACEUTICALS LIMITED (AU) 2009-10-08 US claimed
EP-1856052-B1 NK1 ANTAGONISTS HOFFMANN LA ROCHE (CH) 2009-09-02 EP claimed
EP-1460066-B1 Piperazine compounds as Tachykinins inhibitors GLAXO GROUP LTD (GB) 2009-07-01 EP claimed
US-7482365-B2 4-(2,2-Dimethyl-propylamino)-2-(4-fluoro-2-methyl-phenyl)-piperidine-1-carboxylic acid, [1-(R)-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methylamide; specific antagonists of tachykinins receptor: substance P and neurokinins (NK1); antidepressant, anxiolytic agent; serotonin receptor inhibitor GLAXO GROUP LIMITED (GB) 2009-01-27 US claimed
EP-1338592-B1 Novel 2-phenylpiperazine derivatives NIPPON ZOKI PHARMACEUTICAL CO (JP) 2009-01-21 EP claimed
US-20020040040-A1 Substituted 4-phenyl-pyridine compounds with activity as antagonists of neurokinin 1 receptors F. HOFFMAN-LA ROCHE AG (CH) 2002-04-04 US claimed
US-20020038030-A1 Heteroaromatic substituted amides with antagonistic activity to neurokinin 1 receptors F.HOFFMANN-LA ROCHE AG (CH) 2002-03-28 US claimed
EP-1187815-A1 4-PHENYL-PYRIMIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-03-20 EP claimed
EP-1187814-A2 5-PHENYL-PYRIMIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-03-20 EP claimed
WO-2002016324-A1 4-PHENYL-PYRIDINE DERIVATIVES AS NEUROKININ-1 RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2002-02-28 WO claimed
WO-2002008232-A1 4-PHENYL-PYRIDINE DERIVATIVES AS NEUROKININ-1 RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2002-01-31 WO claimed
US-6274588-B1 NEUROKININ OR SUBSTANCE P ANTAGONISTS; CENTRAL NERVOUS SYSTEM AND PSYCHOLOGICAL DISORDES; ANTIDEPRESSANTS, ANXIOLYTIC AGENTS HOFFMANN-LA ROCHE INC. 2001-08-14 US claimed
WO-2001025219-A2 PIPERAZINE COMPOUNDS GLAXO GROUP LIMITED (GB) 2001-04-12 WO claimed
WO-2000073279-A1 4-PHENYL-PYRIMIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-12-07 WO claimed
WO-2000073278-A2 5-PHENYL-PYRIMIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-12-07 WO claimed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (7 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-20020040040-A1 Substituted 4-phenyl-pyridine compounds with activity as antagonists of neurokinin 1 receptors NPSR1, NTSR1, NTSR2 RHOC 3407/4885RHOA 4470/4885ADH1B 4501/4885
US-20110053954-A1 METHOD OF TREATMENT AND/OR PREVENTION OF BRAIN, SPINAL OR NERVE INJURY NTSR1, NTRK2, NMUR1 RHOC 3300/4885RHOA 2208/4885ADH1B 382/4885
US-20100152446-A1 Piperidine Derivatives NPSR1, NPY5R, NPY4R RHOC 1435/4885RHOA 2722/4885ADH1B 3576/4885
US-20160030474-A1 Brain, Spinal and Nerve Injury Treatment TACR1, TACR2, NMUR1 RHOC 3805/4885RHOA 4721/4885ADH1B 2530/4885
US-20020038030-A1 Heteroaromatic substituted amides with antagonistic activity to neurokinin 1 receptors TACR1, NPSR1, TACR2 RHOC 4759/4885RHOA 4848/4885ADH1B 4406/4885
US-20100081667-A1 Chemical Compounds OPRL1, OPRK1, OPRM1 RHOC 3847/4885RHOA 4178/4885ADH1B 1614/4885
US-20090253698-A1 Brain, Spinal and Nerve Injury Treatment TACR1, TACR2, NMUR1 RHOC 3805/4885RHOA 4721/4885ADH1B 2530/4885

“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.