SCHEMBL6533888

SCHEMBL6533888

O=C(O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ncc(Br)cc12

nearest known ligand 0.54

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
TRPV4 Q9HBA0 17/20 0.54
TACR2 P21452 5/20 0.54
TACR3 P29371 5/20 0.54
OPRM1 P35372 2/20 0.53
KCNH2 Q12809 1/20 0.47
CACNA1C Q13936 1/20 0.47
SCN5A Q14524 1/20 0.47

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
SCHEMBL6528864 0.91 TRPV4 (0.55) TRPV4TACR2TACR3OPRM1KCNH2
SCHEMBL2373330 0.84 TRPV4 (0.72) TRPV4TACR2TACR3OPRM1KCNH2
Hydrochloric Acid SCHEMBL5733490 0.83 TRPV4 (0.71) TRPV4TACR2TACR3OPRM1KCNH2
SCHEMBL5945435 0.81 TRPV4 (0.59) TRPV4TACR2TACR3OPRM1KCNH2
SCHEMBL5945353 0.81 TRPV4 (0.63) TRPV4TACR2TACR3OPRM1KCNH2
SCHEMBL5203685 0.80 TACR2 (0.57) TRPV4TACR2TACR3OPRM1KCNH2
SCHEMBL6394399 0.80 TACR2 (0.57) TRPV4TACR2TACR3OPRM1KCNH2
SCHEMBL5945416 0.80 TRPV4 (0.62) TRPV4TACR2TACR3OPRM1KCNH2
SCHEMBL5945404 0.80 TRPV4 (0.62) TRPV4TACR2TACR3OPRM1KCNH2
SCHEMBL6349526 0.80 TRPV4 (0.53) TRPV4TACR2TACR3OPRM1

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-2005000845-A2 BICYCLIC DERIVATIVES AS NK-1 AND NK-2 ANTAGONISTS NIKEM RESEARCH S.R.L. (IT) 2005-01-06 WO disclosed