SCHEMBL872393

SCHEMBL872393

C[N+](C)(C)CC(CF)OCc1ccccc1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.38
TDP1 Q9NUW8 2/20 0.38
KDM4E B2RXH2 1/20 0.38
TSHR P16473 2/20 0.38
SLC1A3 P43003 2/20 0.36
SLC1A2 P43004 2/20 0.36
SLC1A1 P43005 2/20 0.36
MEN1 O00255 1/20 0.36
CYP1A2 P05177 1/20 0.36
CYP2D6 P10635 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
KMT2A Q03164 1/20 0.36
IDO1 P14902 1/20 0.35
SCN1A P35498 2/20 0.35
SCN2A Q99250 2/20 0.35
SCN3A Q9NY46 2/20 0.35
AGXT P21549 1/20 0.34
SLC6A2 P23975 1/20 0.34
SLC6A4 P31645 1/20 0.34

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
SCHEMBL2119210 0.81 SIGMAR1 (0.38) ALDH1A1TDP1KDM4ETSHRSLC1A3
SCHEMBL28314908 0.79 LMNA (0.49) ALDH1A1TSHRSLC1A3SLC1A2SLC1A1
SCHEMBL2995885 0.77 LMNA (0.44) ALDH1A1TSHRSLC1A3SLC1A2SLC1A1
SCHEMBL9634318 0.76 MEN1 (0.50) ALDH1A1KDM4ETSHRSLC1A3SLC1A2
SCHEMBL2201976 0.76 MEN1 (0.50) ALDH1A1KDM4ETSHRSLC1A3SLC1A2
SCHEMBL28209391 0.74 IDO1 (0.41) ALDH1A1TSHRSLC1A3SLC1A2SLC1A1
SCHEMBL17303194 0.72 MEN1 (0.46) ALDH1A1KDM4ETSHRSLC1A3SLC1A2
SCHEMBL9574228 0.72 LMNA (0.42) ALDH1A1TSHRSLC1A3SLC1A2SLC1A1
Perchlorate SCHEMBL9633990 0.72 MEN1 (0.46) ALDH1A1KDM4ETSHRSLC1A3SLC1A2
Perchlorate SCHEMBL9634002 0.72 MEN1 (0.46) ALDH1A1KDM4ETSHRSLC1A3SLC1A2

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-2619172-A2 NOVEL RADIOTRACER GE Healthcare UK Limited (GB) 2013-07-31 EP 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
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-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
WO-2012040151-A2 ISOTOPIC CARBON CHOLINE ANALOGS 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 ALDH1A1 1115/4885TDP1 3249/4885KDM4E 2134/4885
US-20130183239-A1 ISOTOPIC CARBON CHOLINE ANALOGS CEPT1, CHAT, CHKB ALDH1A1 978/4885TDP1 3791/4885KDM4E 2523/4885
US-20130202530-A1 NOVEL RADIOTRACER CEPT1, SGMS1, SGMS2 ALDH1A1 960/4885TDP1 2858/4885KDM4E 3097/4885

“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.