SCHEMBL3706958

SCHEMBL3706958

COC(=O)N1CCC(n2cc(C#N)c3cc(-c4nc(C)c(C(=O)O)s4)ccc32)C1

nearest known ligand 0.55

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
XDH P47989 9/20 0.55
KDM1A O60341 2/20 0.47
ABCC4 O15439 1/20 0.44
ABCB11 O95342 1/20 0.44
PGR P06401 1/20 0.44
CHRM1 P11229 1/20 0.44
PDE4A P27815 1/20 0.44
BLVRB P30043 1/20 0.44
TARBP2 Q15633 1/20 0.44
HDAC6 Q9UBN7 1/20 0.44
ABCG2 Q9UNQ0 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
SCHEMBL3712164 0.92 XDH (0.58) XDHKDM1AABCC4ABCB11PGR
SCHEMBL3716043 0.91 XDH (0.47) XDHKDM1AABCC4ABCB11PGR
SCHEMBL7892914 0.88 XDH (0.42) XDHKDM1AABCC4ABCB11PGR
SCHEMBL3712304 0.86 XDH (0.65) XDHABCC4ABCB11PGRCHRM1
SCHEMBL3709646 0.85 XDH (0.63) XDHABCC4ABCB11PGRCHRM1
SCHEMBL3707418 0.85 XDH (0.63) XDHABCC4ABCB11PGRCHRM1
SCHEMBL3710572 0.83 XDH (0.48) XDHKDM1AABCC4ABCB11PGR
SCHEMBL3710925 0.83 BTK (0.46) XDHKDM1A
SCHEMBL3708281 0.82 XDH (0.60) XDHABCC4ABCB11PGRCHRM1
SCHEMBL7888257 0.80 XDH (0.45) XDHKDM1AABCC4ABCB11PGR

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
WO-2010093191-A2 NOVEL COMPOUNDS EFFECTIVE AS XANTHINE OXIDASE INHIBITORS, METHOD FOR PREPARING THE SAME, AND PHARMACEUTICAL COMPOSITION CONTAINING THE SAME LG LIFE SCIENCES LTD. (KR) 2010-08-19 WO claimed
WO-2010093191-A2 NOVEL COMPOUNDS EFFECTIVE AS XANTHINE OXIDASE INHIBITORS, METHOD FOR PREPARING THE SAME, AND PHARMACEUTICAL COMPOSITION CONTAINING THE SAME LG LIFE SCIENCES LTD. (KR) 2010-08-19 WO disclosed