SCHEMBL16748690

SCHEMBL16748690

CCCCOc1cc(-c2cc(C(=O)OCC)no2)[n+](O)cc1OCCCC

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MAPT P10636 7/20 0.41
SMPD1 P17405 1/20 0.40
ALDH1A1 P00352 3/20 0.40
ACR P10323 1/20 0.39
POLB P06746 1/20 0.39
TP53 P04637 2/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
CNR2 P34972 4/20 0.37
NPC1 O15118 1/20 0.36
HPGD P15428 1/20 0.36
RAB9A P51151 1/20 0.36
KMT2A Q03164 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
TSHR P16473 1/20 0.36

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
SCHEMBL9915490 0.88 MAPT (0.40) MAPTSMPD1ALDH1A1ACRPOLB
SCHEMBL16748687 0.87 HPGD (0.43) MAPTSMPD1ALDH1A1CNR2NPC1
SCHEMBL16747528 0.78 CYP1A2 (0.39) MAPTSMPD1L3MBTL1CNR2NPC1
SCHEMBL9915483 0.78 MAPT (0.47) MAPTSMPD1ALDH1A1ACRPOLB
SCHEMBL9915495 0.75 SMPD1 (0.41) MAPTSMPD1ALDH1A1CNR2HPGD
SCHEMBL8214120 0.74 MAPT (0.47) MAPTSMPD1ALDH1A1ACRPOLB
SCHEMBL11994109 0.74 SMPD1 (0.43) MAPTSMPD1ALDH1A1ACRL3MBTL1
SCHEMBL16748640 0.74 SMPD1 (0.38) MAPTSMPD1TP53SMN1; SMN2TSHR
SCHEMBL15468406 0.74 SMPD1 (0.70) MAPTSMPD1ACRTP53NPC1
SCHEMBL12966382 0.73 HSP90AA1 (0.46) MAPTSMPD1ALDH1A1TP53CNR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2646436-B1 MONOBACTAMS PFIZER (US) 2015-05-27 EP disclosed