SCHEMBL7045582

SCHEMBL7045582

N#Cc1c[nH]c2ccc(C3CCC[C@@H]3C(=O)O)cc12

nearest known ligand 0.59

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 15/20 0.59
SLC6A2 P23975 4/20 0.59
SLC6A3 Q01959 3/20 0.59
IMPDH2 P12268 1/20 0.38
IMPDH1 P20839 1/20 0.38
PFKFB2 O60825 1/20 0.38
PFKFB1 P16118 1/20 0.38
PFKFB3 Q16875 1/20 0.38
XDH P47989 1/20 0.38

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
SCHEMBL6083485 1.00 SLC6A4 (0.59) SLC6A4SLC6A2SLC6A3IMPDH2IMPDH1
SCHEMBL6083489 1.00 SLC6A4 (0.59) SLC6A4SLC6A2SLC6A3IMPDH2IMPDH1
SCHEMBL6083497 1.00 SLC6A4 (0.59) SLC6A4SLC6A2SLC6A3IMPDH2IMPDH1
SCHEMBL6085855 0.84 SLC6A4 (0.58) SLC6A4SLC6A2SLC6A3PFKFB2PFKFB1
SCHEMBL6085863 0.84 SLC6A4 (0.58) SLC6A4SLC6A2SLC6A3PFKFB2PFKFB1
SCHEMBL6085857 0.84 SLC6A4 (0.58) SLC6A4SLC6A2SLC6A3PFKFB2PFKFB1
SCHEMBL6083852 0.83 SLC6A4 (0.59) SLC6A4SLC6A2SLC6A3PFKFB2PFKFB1
SCHEMBL6083828 0.81 SLC6A4 (0.57) SLC6A4SLC6A2SLC6A3PFKFB2PFKFB1
SCHEMBL6083831 0.81 SLC6A4 (0.57) SLC6A4SLC6A2SLC6A3PFKFB2PFKFB1
SCHEMBL6084783 0.81 SLC6A4 (0.62) SLC6A4SLC6A2SLC6A3IMPDH2IMPDH1

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-2004026237-A2 COMPOUNDS FOR THE TREATMENT OF PREMATURE EJACULATION BRISTOL-MYERS SQUIBB COMPANY (US) 2004-04-01 WO disclosed