SCHEMBL872445

SCHEMBL872445

CCCCCOC(C)(F)C[N+](C)(C)C

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES2 O00748 1/20 0.35
CES1 P23141 1/20 0.35
RAD52 P43351 2/20 0.34
NPSR1 Q6W5P4 1/20 0.34
DNM1 Q05193 6/20 0.33
LMNA P02545 1/20 0.33
ESR1 P03372 1/20 0.33
ADORA3 P0DMS8 1/20 0.33
CDC25A P30304 1/20 0.33
AGTR1 P30556 1/20 0.33
AKT1 P31749 1/20 0.33
ADRA1A P35348 1/20 0.33
KCNH2 Q12809 1/20 0.33
PRKD3 O94806 1/20 0.32
PRKCG P05129 1/20 0.32
PRKCB P05771 1/20 0.32
PRKCA P17252 1/20 0.32
PRKCH P24723 1/20 0.32
PRKCI P41743 1/20 0.32
PRKCE Q02156 1/20 0.32

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
SCHEMBL873292 0.94 ADRB2 (0.31) DNM1
SCHEMBL872790 0.85
SCHEMBL1127954 0.78 DNM1 (0.39) CES2CES1RAD52NPSR1DNM1
Hydrochloric Acid SCHEMBL28430115 0.76 DNM1 (0.38) CES2CES1RAD52NPSR1DNM1
SCHEMBL13483251 0.72 CES1 (0.45) CES2CES1
Hydrogen Sulfide SCHEMBL28850746 0.72 CES2 (0.45) CES2CES1
Hydrochloric Acid SCHEMBL28432990 0.71 ADRB2 (0.32) DNM1
SCHEMBL1608819 0.71 CES2 (0.43) CES2CES1
SCHEMBL6831358 0.71 LPAR2 (0.44)
SCHEMBL1906179 0.71 LPAR2 (0.44)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130202530-A1 NOVEL RADIOTRACER IMPERIAL COLLEGE (GB) 2013-08-08 US claimed
EP-2619172-A2 NOVEL RADIOTRACER GE Healthcare UK Limited (GB) 2013-07-31 EP claimed
WO-2012040138-A2 NOVEL RADIOTRACER GE HEALTHCARE LIMITED (GB) 2012-03-29 WO claimed
US-20130202530-A1 NOVEL RADIOTRACER IMPERIAL COLLEGE (GB) 2013-08-08 US disclosed
EP-2619171-A2 NOVEL PRECURSOR GE Healthcare UK Limited (GB) 2013-07-31 EP disclosed
EP-2619170-A2 ISOTOPIC CARBON CHOLINE ANALOGS GE Healthcare UK Limited (GB) 2013-07-31 EP disclosed
EP-2619172-A2 NOVEL RADIOTRACER GE Healthcare UK Limited (GB) 2013-07-31 EP disclosed
US-20130183239-A1 ISOTOPIC CARBON CHOLINE ANALOGS IMPERIAL COLLEGE (GB) 2013-07-18 US disclosed
US-20130178653-A1 NOVEL PRECURSOR OF RADIOLABELLED CHOLINE ANALOG COMPOUNDS IMPERIAL COLLEGE (GB) 2013-07-11 US disclosed
WO-2012040151-A2 ISOTOPIC CARBON CHOLINE ANALOGS GE HEALTHCARE LIMITED (GB) 2012-03-29 WO disclosed
WO-2012040138-A2 NOVEL RADIOTRACER GE HEALTHCARE LIMITED (GB) 2012-03-29 WO disclosed
WO-2012040133-A2 NOVEL PRECURSOR GE HEALTHCARE LIMITED (GB) 2012-03-29 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-20130178653-A1 NOVEL PRECURSOR OF RADIOLABELLED CHOLINE ANALOG COMPOUNDS CHAT, CEPT1, SLC5A7 CES2 104/4885CES1 59/4885RAD52 3191/4885
US-20130183239-A1 ISOTOPIC CARBON CHOLINE ANALOGS CEPT1, CHAT, CHKB CES2 302/4885CES1 97/4885RAD52 2008/4885
US-20130202530-A1 NOVEL RADIOTRACER CEPT1, SGMS1, SGMS2 CES2 239/4885CES1 106/4885RAD52 3948/4885

“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.