SCHEMBL29664648

SCHEMBL29664648

COc1cc(C(F)(F)CCCC#N)ccn1

nearest known ligand 0.38

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
LOX P28300 1/20 0.38
LOXL2 Q9Y4K0 1/20 0.38
CASP1 P29466 1/20 0.35
HSD17B10 Q99714 1/20 0.35
AAK1 Q2M2I8 3/20 0.34
CYP3A4 P08684 1/20 0.34
SORT1 Q99523 1/20 0.33
KDM4E B2RXH2 1/20 0.32
GABRA1 P14867 1/20 0.32
GABRG2 P18507 1/20 0.32
GABRB3 P28472 1/20 0.32
FFAR1 O14842 1/20 0.31
SLC13A5 Q86YT5 1/20 0.31
ACACB O00763 1/20 0.31
ALDH1A1 P00352 1/20 0.31
GAA P10253 1/20 0.31
ENPP1 P22413 1/20 0.30

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
SCHEMBL23214882 1.00 LOX (0.38) LOXLOXL2CASP1HSD17B10AAK1
SCHEMBL23216904 0.92 CASP1 (0.40) LOXLOXL2CASP1HSD17B10AAK1
SCHEMBL29664609 0.92 CASP1 (0.40) LOXLOXL2CASP1HSD17B10AAK1
SCHEMBL29664670 0.82 LOX (0.41) LOXLOXL2AAK1SORT1GABRA1
SCHEMBL23215087 0.82 LOX (0.41) LOXLOXL2AAK1SORT1GABRA1
SCHEMBL23215037 0.77 FFAR1 (0.45) LOXLOXL2SORT1FFAR1SLC13A5
SCHEMBL29664732 0.77 FFAR1 (0.45) LOXLOXL2SORT1FFAR1SLC13A5
SCHEMBL23216869 0.75 LOX (0.35) LOXLOXL2SORT1KDM4EGABRA1
SCHEMBL23215152 0.75 LOX (0.45) LOXLOXL2AAK1SORT1GABRA1
SCHEMBL29664692 0.75 LOX (0.45) LOXLOXL2AAK1SORT1GABRA1

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
CN-114729044-A Muscarinic acetylcholine M1Receptor antagonists 帕珀莱恩医疗公司 2022-07-08 CN disclosed