SCHEMBL5579479

SCHEMBL5579479

CCc1cccc(CNC[C@@H](OC(=O)CCC(=O)c2ccc3c(c2)OCCO3)[C@@H](N)Cc2cc(F)cc(F)c2)c1

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTNNB1 P35222 14/20 0.44
WNT3A P56704 10/20 0.44
ALDH1A1 P00352 3/20 0.41
HPGD P15428 1/20 0.39
CTSD P07339 2/20 0.39
BACE1 P56817 2/20 0.39
MAPT P10636 2/20 0.38
NPSR1 Q6W5P4 1/20 0.38
LMNA P02545 1/20 0.38
TP53 P04637 1/20 0.38
KLF5 Q13887 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
L3MBTL1 Q9Y468 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
SCHEMBL5579933 0.97 CTNNB1 (0.41) CTNNB1WNT3AALDH1A1HPGDCTSD
SCHEMBL5579937 0.97 CTNNB1 (0.41) CTNNB1WNT3AALDH1A1HPGDCTSD
SCHEMBL5579887 0.91 CTNNB1 (0.44) CTNNB1WNT3ACTSDBACE1
SCHEMBL5579884 0.91 CTNNB1 (0.44) CTNNB1WNT3ACTSDBACE1
SCHEMBL5579508 0.88 BACE1 (0.40) ALDH1A1HPGDCTSDBACE1MAPT
SCHEMBL5122094 0.88 BACE1 (0.40) ALDH1A1HPGDCTSDBACE1MAPT
SCHEMBL5129603 0.87 BACE1 (0.41) CTSDBACE1
SCHEMBL5129607 0.87 BACE1 (0.41) CTSDBACE1
SCHEMBL5124704 0.86 BACE1 (0.46) CTSDBACE1
SCHEMBL5126067 0.86 BACE1 (0.42) CTSDBACE1

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-7294642-B2 1,3-Diamino-2-hydroxypropane pro-drug derivatives ELAN PHARMACEUTICALS, INC. (US) 2007-11-13 US claimed