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SCHEMBL13114576

SCHEMBL13114576

CCN(CC)c1ccc2c(c1)OC1=CC(N(CC)CC)C=CC1=C2c1ccccc1C(=O)N1CCN(C(=O)CCC(=O)Nc2ccc(SSc3ccc(NC(=S)Nc4ccc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c4)cc3)cc2)CC1

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ CA1 P00915 6/20 0.38
▸ CA2 P00918 6/20 0.38
▸ CA9 Q16790 6/20 0.38
▸ CA12 O43570 1/20 0.37
▸ CA7 P43166 1/20 0.37
▸ PTGER3 P43115 1/20 0.36
▸ FKBP1A P62942 1/20 0.36
▸ OPRD1 P41143 4/20 0.36
▸ ELF3 P78545 1/20 0.36
▸ MED23 Q9ULK4 1/20 0.36
▸ AVPR2 P30518 1/20 0.35
▸ OXTR P30559 1/20 0.35
▸ ADRA1D P25100 1/20 0.35
▸ ADRA1A P35348 1/20 0.35
▸ ADRA1B P35368 1/20 0.35

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
SCHEMBL3559860 0.84 NPY4R (0.47) CA1CA2CA9CA12CA7
SCHEMBL3560239 0.71 TGM2 (0.44) CA1CA2CA9CA12AVPR2
SCHEMBL3560391 0.71 TGM2 (0.49) CA1CA2CA9CA12OPRD1
SCHEMBL13114574 0.69 CA9 (0.72) CA1CA2CA9CA12CA7
SCHEMBL3267635 0.69 MEN1 (0.41) —
SCHEMBL20078883 0.69 MAPT (0.34) —
SCHEMBL3550993 0.69 TGM2 (0.53) AVPR2OXTR
SCHEMBL3554432 0.69 TGM2 (0.50) AVPR2
SCHEMBL3556799 0.68 TGM2 (0.50) CA1CA2CA9CA12AVPR2
SCHEMBL13135019 0.67 NPY4R (0.47) AVPR2

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
US-7820833-B2 Dithio compounds MARQUETTE UNIVERSITY (US) 2010-10-26 — — US disclosed
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