SCHEMBL4414463

SCHEMBL4414463

CCCCCCc1ccc(-c2csc(NC(=O)CBr)n2)cc1

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 1/20 0.59
KMT2A Q03164 2/20 0.58
LMNA P02545 2/20 0.58
SMN1; SMN2 Q16637 2/20 0.58
MEN1 O00255 1/20 0.58
AOC3 Q16853 2/20 0.55
WNT3A P56704 1/20 0.53
RAB9A P51151 2/20 0.53
HDAC1 Q13547 3/20 0.52
HDAC9 Q9UKV0 3/20 0.52
HDAC6 Q9UBN7 2/20 0.52
HDAC3 O15379 1/20 0.52
HDAC4 P56524 1/20 0.52
HDAC7 Q8WUI4 1/20 0.52
HDAC2 Q92769 1/20 0.52
HDAC10 Q969S8 1/20 0.52
HDAC11 Q96DB2 1/20 0.52
HDAC8 Q9BY41 1/20 0.52
HDAC5 Q9UQL6 1/20 0.52
MAPT P10636 3/20 0.52

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
SCHEMBL4409450 0.99 KMT2A (0.59) TRPA1KMT2ALMNASMN1; SMN2MEN1
SCHEMBL13570200 0.95 KMT2A (0.60) TRPA1KMT2ALMNASMN1; SMN2MEN1
SCHEMBL4416778 0.86 RAB9A (0.63) TRPA1KMT2ALMNASMN1; SMN2MEN1
SCHEMBL206581 0.81 ABL1 (0.56) TRPA1KMT2ALMNASMN1; SMN2MEN1
SCHEMBL4410618 0.80 MAPT (0.58) KMT2ALMNASMN1; SMN2MEN1AOC3
SCHEMBL3941770 0.80 AOC3 (0.68) KMT2ALMNASMN1; SMN2MEN1AOC3
SCHEMBL13570326 0.80 LMNA (0.51) KMT2ALMNASMN1; SMN2MEN1WNT3A
SCHEMBL4420194 0.79 HDAC1 (0.65) KMT2ALMNASMN1; SMN2MEN1WNT3A
SCHEMBL4408570 0.79 GAA (0.61) KMT2ALMNASMN1; SMN2MEN1WNT3A
SCHEMBL21586296 0.78 KMT2A (0.74) KMT2ALMNASMN1; SMN2MEN1WNT3A

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