SCHEMBL8968754

SCHEMBL8968754

CC(C)(C)c1ccc(C#N)c([N+](=O)[O-])c1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 5/20 0.58
ALDH1A1 P00352 4/20 0.46
HTT P42858 3/20 0.46
NPC1 O15118 2/20 0.46
MAPK1 P28482 2/20 0.46
RAB9A P51151 2/20 0.46
GLA P06280 1/20 0.46
CASP3 P42574 1/20 0.46
SENP8 Q96LD8 1/20 0.46
SENP7 Q9BQF6 1/20 0.46
SENP6 Q9GZR1 1/20 0.46
MAPT P10636 4/20 0.44
GRIA1 P42261 2/20 0.44
GRIA2 P42262 2/20 0.44
GRIA3 P42263 2/20 0.44
GRIA4 P48058 2/20 0.44
GRM6 O15303 1/20 0.44
CYP1A2 P05177 1/20 0.44
ALOX15 P16050 1/20 0.44
TDP1 Q9NUW8 2/20 0.43

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
SCHEMBL22749360 0.87 VCAM1 (0.55) VCAM1ALDH1A1MAPK1MAPTGRIA1
SCHEMBL31672177 0.83 VCAM1 (0.58) VCAM1ALDH1A1MAPK1MAPTGRIA1
SCHEMBL709465 0.83 MAPK1 (0.46) VCAM1ALDH1A1HTTNPC1MAPK1
SCHEMBL9359167 0.83 VCAM1 (0.63) VCAM1ALDH1A1HTTMAPK1MAPT
SCHEMBL463657 0.83 VCAM1 (0.58) VCAM1ALDH1A1MAPK1MAPTGRIA1
SCHEMBL31672176 0.83 VCAM1 (0.58) VCAM1ALDH1A1MAPK1MAPTGRIA1
SCHEMBL709464 0.78 ALDH1A1 (0.42) VCAM1ALDH1A1HTTNPC1MAPK1
SCHEMBL6222813 0.78 TSHR (0.55) ALDH1A1HTTNPC1MAPK1RAB9A
SCHEMBL4048971 0.78 GPR35 (0.56) VCAM1ALDH1A1HTTNPC1MAPK1
SCHEMBL404758 0.77 VCAM1 (0.64) VCAM1ALDH1A1MAPTGRIA1GRIA2

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-7932284-B2 Indole sulfonamide modulators of progesterone receptors ELI LILLY AND COMPANY (US) 2011-04-26 US disclosed
US-5547966-A Aryl urea and related compounds BRISTOL-MYERS SQUIBB COMPANY (US) 1996-08-20 US disclosed
EP-0656350-A1 Biaryl urea and related compounds BRISTOL-MYERS SQUIBB COMPANY (US) 1995-06-07 EP disclosed