SCHEMBL6695686

SCHEMBL6695686

N=C(N)N(C(=O)NBr)c1ccccc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPSR1 Q6W5P4 2/20 0.36
PLAU P00749 1/20 0.35
ALDH1A1 P00352 2/20 0.34
KMT2A Q03164 3/20 0.33
MEN1 O00255 2/20 0.33
BLM P54132 2/20 0.33
TDP1 Q9NUW8 2/20 0.33
L3MBTL1 Q9Y468 2/20 0.33
POLB P06746 2/20 0.33
F2 P00734 1/20 0.33
F10 P00742 1/20 0.33
F12 P00748 1/20 0.33
F7 P08709 1/20 0.33
F3 P13726 1/20 0.33
PKM P14618 1/20 0.33
CYP3A4 P08684 1/20 0.33
PARP1 P09874 1/20 0.33
MAPT P10636 1/20 0.33
TSHR P16473 1/20 0.33
CYP2C19 P33261 1/20 0.33

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
SCHEMBL11238745 0.82 LMNA (0.38) NPSR1PLAUALDH1A1KMT2AMEN1
SCHEMBL28515349 0.82 NPSR1 (0.36) NPSR1PLAUALDH1A1KMT2AMEN1
SCHEMBL6691763 0.82 NPSR1 (0.36) NPSR1PLAUALDH1A1KMT2AMEN1
SCHEMBL6699646 0.82 NPSR1 (0.36) NPSR1PLAUALDH1A1KMT2AMEN1
Hydrochloric Acid SCHEMBL10729162 0.82 NPSR1 (0.36) NPSR1PLAUALDH1A1KMT2AMEN1
SCHEMBL3066412 0.81 MEN1 (0.50) NPSR1PLAUALDH1A1KMT2AMEN1
SCHEMBL3073692 0.79 ALDH1A1 (0.45) NPSR1PLAUALDH1A1KMT2AMEN1
SCHEMBL7361311 0.79 NPSR1 (0.43) NPSR1PLAUALDH1A1KMT2AMEN1
SCHEMBL6694938 0.78 OPRM1 (0.42) PLAUALDH1A1KMT2AMEN1L3MBTL1
SCHEMBL458998 0.78 ALDH1A1 (0.46) NPSR1PLAUALDH1A1KMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-3553083-B2 2004-08-11 JP claimed
EP-1119354-A4 PERIPHERALLY ACTING ANTI-PRURITIC OPIATES ADOLOR CORP (US) 2003-02-12 EP claimed
JP-2002527392-A 2002-08-27 JP claimed
EP-1119354-A1 PERIPHERALLY ACTING ANTI-PRURITIC OPIATES Adolor Corporation (US) 2001-08-01 EP claimed
WO-2000021530-A1 PERIPHERALLY ACTING ANTI-PRURITIC OPIATES ADOLOR CORPORATION (US) 2000-04-20 WO claimed
EP-0852494-A2 PERIPHERALLY ACTIVE ANTI-HYPERALGESIC OPIATES THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 1998-07-15 EP claimed
WO-1997009973-A2 PERIPHERALLY ACTIVE ANTI-HYPERALGESIC OPIATES THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 1997-03-20 WO claimed