SCHEMBL6494059

SCHEMBL6494059

C=C(C(=O)N1CCCC(C(C)O)C1)c1ccc(Sc2ccccc2Br)c(Cl)c1

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PDE7A Q13946 2/20 0.36
ITGB2 P05107 6/20 0.35
ICAM1 P05362 6/20 0.35
ITGAL P20701 6/20 0.35
LMNA P02545 3/20 0.33
MAPT P10636 2/20 0.33
ALDH1A1 P00352 2/20 0.32
RAB9A P51151 1/20 0.32
HPGD P15428 2/20 0.32
SMN1; SMN2 Q16637 2/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
NPSR1 Q6W5P4 1/20 0.32
HSD11B1 P28845 1/20 0.31
PROKR1 Q8TCW9 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.30
TACR2 P21452 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
SCHEMBL5829934 0.84 EPHX2 (0.40) PDE7ALMNAMAPTALDH1A1RAB9A
SCHEMBL5830031 0.83 PDE7A (0.44) PDE7AITGB2ICAM1ITGALLMNA
SCHEMBL6494066 0.82 AKR1C3 (0.40) PDE7ALMNAMAPTALDH1A1RAB9A
SCHEMBL5830183 0.81 PDE7A (0.36) PDE7AITGB2ICAM1ITGALLMNA
SCHEMBL5836083 0.81 ITGAL (0.41) PDE7AITGB2ICAM1ITGALLMNA
SCHEMBL6197862 0.80 PDE7A (0.41) PDE7AITGB2ICAM1ITGALLMNA
SCHEMBL7702269 0.77 ITGB2 (0.48) PDE7AITGB2ICAM1ITGALLMNA
SCHEMBL5830812 0.75 SPR (0.42) PDE7ALMNAMAPTALDH1A1RAB9A
SCHEMBL5830364 0.75 PDE7A (0.38) PDE7ALMNAMAPTALDH1A1RAB9A
SCHEMBL5830870 0.72 NOTUM (0.44) ITGB2ICAM1ITGALMAPTALDH1A1

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-6878700-B1 Cell adhesion-inhibiting antiinflammatory and immune-suppressive compounds ABBOTT LABORATORIES (US) 2005-04-12 US disclosed