SCHEMBL4411635

SCHEMBL4411635

O=C(CBr)Nc1nc(-c2ccc(C(F)(F)F)cc2F)cs1

nearest known ligand 0.58

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 5/20 0.58
TRPV4 Q9HBA0 3/20 0.58
MPL P40238 5/20 0.55
MAPT P10636 2/20 0.53
MEN1 O00255 2/20 0.53
KMT2A Q03164 2/20 0.53
ALDH1A1 P00352 1/20 0.53
LMNA P02545 1/20 0.53
NPSR1 Q6W5P4 1/20 0.53
NPC1 O15118 1/20 0.50
RAB9A P51151 1/20 0.50
GSTO1 P78417 2/20 0.46
PDE5A O76074 1/20 0.45
PI4KB Q9UBF8 1/20 0.44
SPHK2 Q9NRA0 1/20 0.43
SPHK1 Q9NYA1 1/20 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
SCHEMBL480651 0.86 KMT2A (0.69) TRPA1TRPV4MPLMAPTMEN1
SCHEMBL4418963 0.82 GSTO1 (0.66) TRPA1TRPV4MPLMAPTKMT2A
SCHEMBL480617 0.82 TRPA1 (0.59) TRPA1TRPV4MPLMAPTMEN1
SCHEMBL4411028 0.81 TRPA1 (0.60) TRPA1TRPV4MPLMAPTMEN1
SCHEMBL13570207 0.80 GSTO1 (0.50) TRPA1TRPV4MEN1KMT2ALMNA
SCHEMBL2478394 0.79 TRPA1 (0.54) TRPA1TRPV4MPLMAPTMEN1
SCHEMBL480598 0.77 TRPA1 (0.61) TRPA1TRPV4MPLMEN1KMT2A
SCHEMBL480671 0.77 TRPA1 (0.58) TRPA1TRPV4MPLMEN1KMT2A
SCHEMBL613256 0.77 KMT2A (0.48) TRPA1MEN1KMT2ARAB9AGSTO1
SCHEMBL609319 0.77 TRPA1 (0.78) TRPA1TRPV4

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
WO-2009144548-A1 IMIDAZO [2,1-B] PURINE DERIVATIVES AS TRPA1 MODULATORS GLENMARK PHARMACEUTICALS S.A. (CH) 2009-12-03 WO disclosed