SCHEMBL13613645

SCHEMBL13613645

O=C(NCc1ccc([N+](=O)[O-])cc1)Nc1cccc2c1CC(O)CC2

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
EPHX1 P07099 1/20 0.48
TRPV1 Q8NER1 11/20 0.48
OPRM1 P35372 1/20 0.45
MEN1 O00255 3/20 0.44
KMT2A Q03164 3/20 0.44
GAA P10253 1/20 0.43
SMN1; SMN2 Q16637 2/20 0.42
LMNA P02545 1/20 0.42
MAPT P10636 1/20 0.42
NCOA3 Q9Y6Q9 1/20 0.42
KDM4E B2RXH2 1/20 0.42
ALDH1A1 P00352 1/20 0.42
NAMPT P43490 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
SCHEMBL2734537 0.90 GAA (0.46) TRPV1OPRM1MEN1KMT2AGAA
SCHEMBL2734771 0.88 TRPV1 (0.45) TRPV1OPRM1MEN1KMT2AGAA
SCHEMBL13613606 0.86 TRPV1 (0.59) TRPV1OPRM1KDM4E
SCHEMBL13613629 0.85 TRPV1 (0.53) EPHX1TRPV1OPRM1MEN1KMT2A
SCHEMBL13613612 0.85 TRPV1 (0.55) TRPV1OPRM1MEN1KMT2AGAA
SCHEMBL13613627 0.85 TRPV1 (0.51) TRPV1OPRM1KDM4E
SCHEMBL13613609 0.85 TRPV1 (0.51) TRPV1OPRM1MEN1KMT2AGAA
SCHEMBL13613650 0.85 TRPV1 (0.51) EPHX1TRPV1OPRM1KDM4E
SCHEMBL13613649 0.84 TRPV1 (0.53) TRPV1OPRM1KDM4E
SCHEMBL13613677 0.84 CA1 (0.51) TRPV1OPRM1ALDH1A1NAMPT

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-7612113-B2 Such as N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(7-hydroxy-5,6,7,8-tetrahydro-1-naphthalenyl)urea; vanilloid receptor antagonists; for treatment of urge urinary incontinence, overactive bladder, chronic pain, neuropathic pain, postoperative pain, rheumatoid arthritic pain, neuralgia, neuropathies, COPD XENTION LIMITED (GB) 2009-11-03 US disclosed
US-7612113-B2 Such as N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(7-hydroxy-5,6,7,8-tetrahydro-1-naphthalenyl)urea; vanilloid receptor antagonists; for treatment of urge urinary incontinence, overactive bladder, chronic pain, neuropathic pain, postoperative pain, rheumatoid arthritic pain, neuralgia, neuropathies, COPD XENTION LIMITED (GB) 2009-11-03 US disclosed