SCHEMBL3901461

SCHEMBL3901461

N=C(N)NCCC[C@H](NCC(=O)c1ccco1)C(=O)O

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.43
SMN1; SMN2 Q16637 4/20 0.42
PKM P14618 1/20 0.42
ERCC5 P28715 1/20 0.40
FEN1 P39748 1/20 0.40
C3AR1 Q16581 1/20 0.39
CTNNB1 P35222 1/20 0.39
WNT3A P56704 1/20 0.39
RAB9A P51151 2/20 0.38
NPC1 O15118 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
ITGB3 P05106 1/20 0.37
ITGA2B P08514 1/20 0.37
TMEM97 Q5BJF2 1/20 0.37
FOLH1 Q04609 2/20 0.36
TSHR P16473 1/20 0.36
GGT1 P19440 1/20 0.36
TLR2 O60603 1/20 0.36
KDM4E B2RXH2 1/20 0.35
MAPT P10636 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
SCHEMBL3901457 1.00 ALDH1A1 (0.43) ALDH1A1SMN1; SMN2PKMERCC5FEN1
SCHEMBL1426693 0.84 ALDH1A1 (0.51) ALDH1A1SMN1; SMN2PKMC3AR1RAB9A
SCHEMBL8985344 0.82 ERCC5 (0.44) ALDH1A1SMN1; SMN2PKMERCC5FEN1
SCHEMBL28272575 0.82 ERCC5 (0.44) ALDH1A1SMN1; SMN2PKMERCC5FEN1
SCHEMBL9956081 0.80 C3AR1 (0.40) ALDH1A1SMN1; SMN2PKMC3AR1L3MBTL1
SCHEMBL9956085 0.80 C3AR1 (0.40) ALDH1A1SMN1; SMN2PKMC3AR1L3MBTL1
SCHEMBL3442919 0.79 TLR2 (0.54) ALDH1A1C3AR1RAB9AITGB3FOLH1
SCHEMBL9161634 0.79 TLR2 (0.54) ALDH1A1C3AR1RAB9AITGB3FOLH1
SCHEMBL29527346 0.78 NAALAD2 (0.48) ALDH1A1ERCC5FEN1CTNNB1WNT3A
SCHEMBL29527715 0.78 NAALAD2 (0.48) ALDH1A1ERCC5FEN1CTNNB1WNT3A

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 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7601370-B2 Method for controlling body weight in estrogen-insufficient women ABBOTT LABORATORIES (US) 2009-10-13 US disclosed
US-20090011078-A1 NUTRITIONAL COMPOSITIONS AND METHODS FOR TREATING OR PREVENTING OSTEOPOROSIS ABBOTT LABORATORIES (US) 2009-01-08 US disclosed
US-7435431-B2 Method for controlling body weight in estrogen-insufficient women ABBOTT LABORATORIES (US) 2008-10-14 US disclosed
US-20080242592-A1 METHOD FOR CONTROLLING BODY WEIGHT IN ESTROGEN-INSUFFICIENT WOMEN ABBOTT LABORATORIES (US) 2008-10-02 US disclosed
EP-1773364-B1 NUTRITIONAL COMPOSITIONS AND METHODS FOR TREATING OR PREVENTING OSTEOPOROSIS ABBOTT LAB (US) 2008-10-01 EP disclosed
WO-2008076579-A2 METHOD OF CONTROLLING BODY WEIGHT IN ESTROGEN-INSUFFICIENT WOMEN ABBOT LABORATORIES (US) 2008-06-26 WO disclosed
US-20070098821-A1 Method for controlling body weight in estrogen-insufficient women ABBOTT LABORATORIES 2007-05-03 US disclosed
US-20060040001-A1 Nutritional compositions and methods for treating or preventing osteoporosis ABBOTT LABORATORIES 2006-02-23 US disclosed