SCHEMBL6608494

SCHEMBL6608494

COc1ccc([S+](C)[O-])c(C2CCN(C(=O)OCc3ccccc3)CC2)c1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 3/20 0.50
NPC1 O15118 2/20 0.50
RAB9A P51151 2/20 0.50
MMP1 P03956 2/20 0.49
MMP3 P08254 2/20 0.49
MMP7 P09237 2/20 0.49
MMP9 P14780 2/20 0.49
MMP2 P08253 1/20 0.49
MMP8 P22894 1/20 0.49
CYP2C19 P33261 1/20 0.48
CHRM2 P08172 1/20 0.47
CHRM1 P11229 1/20 0.47
PDE4B Q07343 1/20 0.47
HTT P42858 1/20 0.47
GRIN2B Q13224 2/20 0.46
ALDH1A1 P00352 1/20 0.45
SCN5A Q14524 1/20 0.45
SCN9A Q15858 1/20 0.45
TP53 P04637 1/20 0.44
MMP13 P45452 1/20 0.44

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
SCHEMBL6603006 0.92 SMN1; SMN2 (0.50) SMN1; SMN2NPC1RAB9AMMP1MMP3
SCHEMBL7667749 0.87 SMN1; SMN2 (0.51) SMN1; SMN2NPC1RAB9AMMP1MMP3
SCHEMBL6606921 0.87 SMN1; SMN2 (0.57) SMN1; SMN2NPC1RAB9ACYP2C19PDE4B
SCHEMBL7569499 0.87 SMN1; SMN2 (0.57) SMN1; SMN2NPC1RAB9ACYP2C19PDE4B
SCHEMBL7496641 0.87 SMN1; SMN2 (0.57) SMN1; SMN2NPC1RAB9ACYP2C19PDE4B
SCHEMBL8316661 0.85 PDE4B (0.58) SMN1; SMN2NPC1RAB9AMMP1MMP3
SCHEMBL7672305 0.84 SMN1; SMN2 (0.54) SMN1; SMN2NPC1RAB9ACYP2C19PDE4B
SCHEMBL7672311 0.84 SMN1; SMN2 (0.54) SMN1; SMN2NPC1RAB9ACYP2C19PDE4B
SCHEMBL6710920 0.83 ALDH1A1 (0.56) SMN1; SMN2NPC1RAB9AMMP1MMP3
SCHEMBL7670290 0.82 PDE4B (0.61) SMN1; SMN2NPC1RAB9AMMP1MMP3

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
EP-1119551-B1 NAPHTHALENECARBOXAMIDES AS TACHYKININ RECEPTOR ANTAGONISTS ASTRAZENECA AB (SE) 2004-12-29 EP disclosed
EP-1433783-A2 Naphthalenecarboxamides as tachykinin receptor antagonists AstraZeneca AB (SE) 2004-06-30 EP disclosed