SCHEMBL4412353

SCHEMBL4412353

O=C(CBr)Nc1nc(-c2cc(Cl)c(OCc3ccc(F)c(F)c3)c(Cl)c2)cs1

nearest known ligand 0.52

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 10/20 0.52
MEN1 O00255 9/20 0.52
RAB9A P51151 3/20 0.49
WNT3A P56704 1/20 0.49
ABL1 P00519 3/20 0.48
NPC1 O15118 1/20 0.46
CACNA1G O43497 1/20 0.45
CACNA1H O95180 1/20 0.45
CACNA1I Q9P0X4 1/20 0.45
RORC P51449 1/20 0.44
ELOVL1 Q9BW60 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
SCHEMBL13570206 0.92 HDAC1 (0.49) KMT2AMEN1RAB9AWNT3AABL1
SCHEMBL4412791 0.86 TRPA1 (0.46) KMT2AWNT3AABL1RORC
SCHEMBL2443035 0.81 MAPT (0.49) KMT2ARAB9AABL1
SCHEMBL15580544 0.81 TRPA1 (0.50) KMT2AMEN1RAB9AWNT3AABL1
SCHEMBL613256 0.79 KMT2A (0.48) KMT2AMEN1RAB9AWNT3A
SCHEMBL2450859 0.79 TRPA1 (0.48) KMT2AMEN1RAB9AABL1NPC1
SCHEMBL13570250 0.79 TRPA1 (0.46) KMT2AMEN1RAB9AWNT3AABL1
SCHEMBL480355 0.79 TRPA1 (0.60) KMT2AMEN1RAB9AABL1
SCHEMBL2440259 0.79 TRPA1 (0.49) KMT2AMEN1RAB9AABL1
SCHEMBL610617 0.79 TRPA1 (0.60) ABL1

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