SCHEMBL6690776

SCHEMBL6690776

O=C(O)CCC#Cc1cccc([N+](=O)[O-])c1

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 1/20 0.66
ALDH1A1 P00352 7/20 0.57
MAPT P10636 3/20 0.57
HTT P42858 3/20 0.57
HSP90AA1 P07900 2/20 0.57
NPSR1 Q6W5P4 2/20 0.57
S1PR2 O95136 1/20 0.57
OPRK1 P41145 1/20 0.57
MEN1 O00255 3/20 0.50
KMT2A Q03164 3/20 0.50
MITF O75030 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.48
TP53 P04637 1/20 0.46
TSHR P16473 4/20 0.44
LMNA P02545 1/20 0.44
CES2 O00748 1/20 0.44
CES1 P23141 1/20 0.44
ALOX15 P16050 1/20 0.42
PTPN2 P17706 1/20 0.41

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
SCHEMBL6192203 0.84 MEN1 (0.55) FFAR1ALDH1A1MAPTHTTHSP90AA1
SCHEMBL6697515 0.84 ALDH1A1 (0.54) FFAR1ALDH1A1MAPTHTTHSP90AA1
SCHEMBL1312435 0.81 ALDH1A1 (0.51) FFAR1ALDH1A1MAPTHTTHSP90AA1
SCHEMBL22301347 0.81 ALDH1A1 (0.50) FFAR1ALDH1A1MAPTHTTHSP90AA1
SCHEMBL6692873 0.80 ALDH1A1 (0.56) FFAR1ALDH1A1MAPTHTTHSP90AA1
SCHEMBL6690856 0.80 ALDH1A1 (0.50) FFAR1ALDH1A1MAPTHTTHSP90AA1
SCHEMBL1550913 0.80 FFAR1 (1.00) FFAR1
SCHEMBL6689389 0.80 ALDH1A1 (0.50) FFAR1ALDH1A1MAPTHTTHSP90AA1
SCHEMBL2151056 0.79 ALDH1A1 (0.56) FFAR1ALDH1A1MAPTHTTHSP90AA1
SCHEMBL6690094 0.79 ALDH1A1 (0.49) FFAR1ALDH1A1MAPTHTTHSP90AA1

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
WO-2004106291-A1 HALOETHYL UREA COMPOUNDS AND THE USE THEREOF TO ATTENUATE, INHIBIT OR PREVENT CANCER CELL MIGRATION IMOTEP INC. (CA) 2004-12-09 WO disclosed
WO-2004106292-A1 HALOETHYL UREA COMPOUNDS AND THEIR USE TO ATTENUATE, INHIBIT OR PREVENT NON-CANCEROUS PATHOGENIC CELLULAR PROLIFERATION AND DISEASES ASSOCIATED THEREWITH IMOTEP INC. (CA) 2004-12-09 WO disclosed