SCHEMBL13135019

SCHEMBL13135019

CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCSSCCC(=O)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C=O)c4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ NPY4R P50391 3/20 0.47
▸ TGM2 P21980 1/20 0.47
▸ AVPR2 P30518 4/20 0.41
▸ FPR2 P25090 4/20 0.40
▸ CHRM1 P11229 3/20 0.38
▸ TLR7 Q9NYK1 1/20 0.38
▸ MEN1 O00255 1/20 0.38
▸ USP2 O75604 1/20 0.38
▸ POLB P06746 1/20 0.38
▸ PPARG P37231 1/20 0.38
▸ BLM P54132 1/20 0.38
▸ KMT2A Q03164 1/20 0.38
▸ RXFP1 Q9HBX9 1/20 0.38
▸ NCOR2 Q9Y618 1/20 0.38
▸ MMP2 P08253 2/20 0.37
▸ SLC6A2 P23975 1/20 0.37
▸ SLC6A4 P31645 1/20 0.37
▸ SLC6A3 Q01959 1/20 0.37

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
SCHEMBL3560391 0.93 TGM2 (0.49) NPY4RTGM2AVPR2FPR2TLR7
SCHEMBL3554432 0.92 TGM2 (0.50) NPY4RTGM2AVPR2FPR2CHRM1
SCHEMBL13135018 0.83 TGM2 (0.54) NPY4RTGM2AVPR2FPR2CHRM1
SCHEMBL13114579 0.83 TGM2 (0.58) NPY4RTGM2AVPR2FPR2CHRM1
SCHEMBL3559860 0.82 NPY4R (0.47) NPY4RTGM2AVPR2TLR7
SCHEMBL13134614 0.81 TGM2 (0.49) NPY4RTGM2AVPR2FPR2CHRM1
SCHEMBL3556799 0.81 TGM2 (0.50) NPY4RTGM2AVPR2FPR2TLR7
SCHEMBL3555484 0.81 TGM2 (0.50) NPY4RTGM2AVPR2FPR2CHRM1
SCHEMBL13135699 0.80 TGM2 (0.48) NPY4RTGM2AVPR2FPR2CHRM1
SCHEMBL12870952 0.79 TGM2 (0.60) NPY4RTGM2AVPR2FPR2CHRM1

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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