SCHEMBL4400588

SCHEMBL4400588

C[C@@H](OC#N)c1ccccc1

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 1/20 0.41
TSHR P16473 1/20 0.41
ADRA2A P08913 2/20 0.40
ADRA2C P18825 2/20 0.40
KDM4E B2RXH2 2/20 0.40
THRB P10828 1/20 0.40
LMNA P02545 1/20 0.40
HIF1A Q16665 1/20 0.40
HCAR2 Q8TDS4 1/20 0.39
ALDH1A1 P00352 2/20 0.39
MIF P14174 2/20 0.38
ADRA2B P18089 1/20 0.37
TAAR1 Q96RJ0 2/20 0.37
MAPT P10636 1/20 0.36
HSD17B10 Q99714 1/20 0.36
PBRM1 Q86U86 1/20 0.36
ALOX5 P09917 1/20 0.36
CYP2D6 P10635 1/20 0.35

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
SCHEMBL6748003 1.00 TRPA1 (0.41) TRPA1TSHRADRA2AADRA2CKDM4E
SCHEMBL12157425 1.00 TRPA1 (0.41) TRPA1TSHRADRA2AADRA2CKDM4E
SCHEMBL20437579 0.84 ADRB1 (0.33) TRPA1TSHRADRA2AADRA2CKDM4E
SCHEMBL8762226 0.81 GABRA1 (0.36) TRPA1TSHRKDM4ETHRBLMNA
SCHEMBL7644979 0.79 ADRA2A (0.41) ADRA2AADRA2CKDM4ETHRBLMNA
SCHEMBL734869 0.78 ALOX5 (0.38) KDM4EALDH1A1ALOX5
SCHEMBL15689666 0.78 IDO1 (0.39) LMNAALDH1A1
SCHEMBL8763614 0.78 TRPA1 (0.39) TRPA1TSHRADRA2AADRA2CKDM4E
SCHEMBL96935 0.77 HCAR2 (0.43) ADRA2AADRA2CKDM4ETHRBLMNA
SCHEMBL16970750 0.77 HCAR2 (0.43) ADRA2AADRA2CKDM4ETHRBLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9156778-B2 Cross-coupled peptide nucleic acids for detection of nucleic acids of pathogens THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2015-10-13 US disclosed
US-20120322053-A1 CROSS-COUPLED PEPTIDE NUCLEIC ACIDS FOR DETECTION OF NUCLEIC ACIDS OF PATHOGENS APPELLA DANIEL H (US) 2012-12-20 US disclosed
US-20120107794-A1 Cross-Coupled Peptide Nucleic Acids for Detection of Nucleic Acids of Pathogens THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES 2012-05-03 US disclosed