SCHEMBL2806336

SCHEMBL2806336

NC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cn2)CC[S+]([O-])C1

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 1/20 0.34
DDX3X O00571 2/20 0.33
NAMPT P43490 1/20 0.33
AURKA O14965 1/20 0.33
SCD O00767 2/20 0.33
TRPV1 Q8NER1 2/20 0.33
SIRT2 Q8IXJ6 1/20 0.33
MEN1 O00255 2/20 0.32
KMT2A Q03164 2/20 0.32
FLT4 P35916 2/20 0.32
KDM4E B2RXH2 2/20 0.32
GAA P10253 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
NPC1 O15118 1/20 0.32
ALDH1A1 P00352 1/20 0.32
THRB P10828 1/20 0.32
RAB9A P51151 1/20 0.32
NOX1 Q9Y5S8 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
SCHEMBL196526 0.85 SIRT2 (0.33) DDX3XAURKASIRT2FLT4KDM4E
SCHEMBL2811328 0.85 MEN1 (0.40) P2RX7DDX3XAURKASCDSIRT2
SCHEMBL2811659 0.82 P2RX7 (0.40) P2RX7DDX3XNAMPTAURKATRPV1
SCHEMBL2805177 0.82 P2RX7 (0.35) P2RX7DDX3XAURKASCDTRPV1
SCHEMBL13128614 0.81 BDKRB1 (0.37) P2RX7DDX3XNAMPTAURKASCD
SCHEMBL2782634 0.78 MEN1 (0.39) P2RX7DDX3XAURKASIRT2MEN1
SCHEMBL13160220 0.78
SCHEMBL2807472 0.78 P2RX7 (0.39) P2RX7AURKA
Hydrochloric Acid SCHEMBL2805225 0.77 P2RX7 (0.39) P2RX7AURKA
SCHEMBL2805697 0.76 RAB9A (0.41) P2RX7TRPV1KMT2AKDM4EGAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130131075-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-23 US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 US 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 (2 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-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 P2RX7 30/4885DDX3X 670/4885NAMPT 3026/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 P2RX7 30/4885DDX3X 670/4885NAMPT 3026/4885

“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.