SCHEMBL6694422

SCHEMBL6694422

Cn1ccnc1CNCCC[C@H](NC(=O)c1ccc(CNCc2nccn2C)c2ccccc12)C(=O)O.NCc1cccc2ccccc12

nearest known ligand 0.47

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
FOLH1 Q04609 3/20 0.47
FNTA P49354 6/20 0.39
FNTB P49356 6/20 0.39
TGM2 P21980 3/20 0.37
NCOA3 Q9Y6Q9 1/20 0.35
PGGT1B P53609 4/20 0.35
SLC40A1 Q9NP59 1/20 0.34
CNR1 P21554 2/20 0.33
CNR2 P34972 2/20 0.33
CASR P41180 1/20 0.33

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
SCHEMBL6018231 0.89 FOLH1 (0.41) FOLH1FNTAFNTBTGM2SLC40A1
SCHEMBL27566358 0.86 TGM2 (0.37) FOLH1FNTAFNTBTGM2NCOA3
SCHEMBL6018172 0.85 FOLH1 (0.50) FOLH1FNTAFNTBTGM2NCOA3
SCHEMBL6683363 0.83 FOLH1 (0.41) FOLH1FNTAFNTBTGM2SLC40A1
SCHEMBL6682711 0.83 CXCR4 (0.40) FOLH1FNTAFNTBTGM2CASR
SCHEMBL6018129 0.83 CXCR4 (0.51) FOLH1FNTAFNTBTGM2PGGT1B
SCHEMBL6018396 0.82 TGM2 (0.37) FOLH1TGM2
SCHEMBL6690468 0.82 CXCR4 (0.40) FOLH1FNTAFNTBTGM2PGGT1B
SCHEMBL6690684 0.82 CXCR4 (0.40) FOLH1FNTAFNTBTGM2PGGT1B
SCHEMBL6654738 0.80 CXCR4 (0.42) FOLH1TGM2CNR2

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
EP-1389460-A1 CXCR4-ANTAGONISTIC DRUGS COMPRISING NITROGEN-CONTAINING COMPOUND Kureha Chemical Industry Co., Ltd. (JP) 2004-02-18 EP disclosed