SCHEMBL2961401

SCHEMBL2961401

CCCCCC(N)[N+](C)(C)N

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 1/20 0.50
SPHK1 Q9NYA1 2/20 0.41
TP53 P04637 2/20 0.40
LAP3 P28838 2/20 0.40
CYP2D6 P10635 2/20 0.39
LMNA P02545 2/20 0.39
PLA2G1B P04054 1/20 0.39
PLA2G2A P14555 1/20 0.39
GMNN O75496 1/20 0.39
POLB P06746 1/20 0.39
THPO P40225 1/20 0.39
MTOR P42345 1/20 0.39
BLM P54132 1/20 0.39
KDM4E B2RXH2 1/20 0.39
CYP1A2 P05177 1/20 0.39
CYP3A4 P08684 1/20 0.39
MAPT P10636 1/20 0.39
CETP P11597 1/20 0.39
HTT P42858 1/20 0.39
UBE2N P61088 1/20 0.39

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
Bromide SCHEMBL28119320 0.78 OPRM1 (0.48) OPRM1SPHK1TP53LAP3CYP2D6
SCHEMBL28087402 0.76 OPRM1 (0.46) OPRM1SPHK1TP53LAP3CYP2D6
SCHEMBL27890430 0.75 OPRM1 (0.44) OPRM1SPHK1TP53LAP3CYP2D6
Hydrogen Sulfide SCHEMBL6829644 0.73 OPRM1 (0.60) OPRM1SPHK1TP53LAP3CYP2D6
Hexane SCHEMBL16244743 0.69 OPRM1 (0.63) OPRM1SPHK1TP53LAP3CYP2D6
SCHEMBL615266 0.69 OPRM1 (0.63) OPRM1SPHK1TP53LAP3CYP2D6
SCHEMBL27976138 0.69 OPRM1 (0.63) OPRM1SPHK1TP53LAP3CYP2D6
SCHEMBL672857 0.69 OPRM1 (0.63) OPRM1SPHK1TP53LAP3CYP2D6
SCHEMBL29533 0.69
SCHEMBL24017129 0.67 OPRM1 (0.60) OPRM1SPHK1TP53LAP3CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8951499-B2 Trifunctional reagent for conjugation to a biomolecule UNIVERSITY OF WASHINGTON (US) 2015-02-10 US disclosed
EP-1095274-B1 TRIFUNCTIONAL REAGENT FOR CONJUGATION TO A BIOMOLECULE DEPT OF RADIATION ONCOLOGY UNI (US) 2010-09-29 EP disclosed
US-20070071673-A1 Trifunctional reagent for conjugation to a biomolecule MITRA MEDICAL TECHNOLOGY AB (SE) 2007-03-29 US disclosed
US-20050271673-A1 Trifunctional reagent for conjugation to a biomolecule GLYCOREX TRANSPLANTATION AB (SE) 2005-12-08 US disclosed
US-20010023288-A1 Trifunctional reagent for conjugation to a biomolecule GLYCOREX TRANSPLANTATION AB (SE) 2001-09-20 US disclosed
EP-1095274-A1 TRIFUNCTIONAL REAGENT FOR CONJUGATION TO A BIOMOLECULE Department of Radiation Oncology, University of Washington (US) 2001-05-02 EP disclosed
WO-2000002051-A1 TRIFUNCTIONAL REAGENT FOR CONJUGATION TO A BIOMOLECULE DEPT. OF RADIATION ONCOLOGY, UNIVERSITY OF WASHINGTON (US) 2000-01-13 WO disclosed
WO-2000002050-A1 TRIFUNCTIONAL REAGENT FOR CONJUGATION TO A BIOMOLECULE DEPARTMENT OF RADIATION ONCOLOGY, UNIVERSITY OF WASHINGTON (US) 2000-01-13 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-20070071673-A1 Trifunctional reagent for conjugation to a biomolecule UACA, TNFSF11, CD40 OPRM1 2948/4885SPHK1 1965/4885TP53 800/4885
US-20010023288-A1 Trifunctional reagent for conjugation to a biomolecule CD40, UACA, CD47 OPRM1 3136/4885SPHK1 1717/4885TP53 979/4885
US-20050271673-A1 Trifunctional reagent for conjugation to a biomolecule UACA, TNFRSF1A, TNFSF11 OPRM1 2605/4885SPHK1 2318/4885TP53 544/4885

“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.