SCHEMBL27475308

SCHEMBL27475308

C=C(C(=O)N1CCC(C(=O)OCC)CC1)c1ccc(Sc2ccc3c(c2)CCOO3)c([N+](=O)[O-])c1

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.51
MAPT P10636 2/20 0.44
TP53 P04637 1/20 0.44
HTT P42858 1/20 0.44
NPC1 O15118 1/20 0.44
TDP1 Q9NUW8 2/20 0.40
CASP6 P55212 1/20 0.40
ALDH1A1 P00352 4/20 0.39
L3MBTL1 Q9Y468 1/20 0.38
VCAM1 P19320 1/20 0.38
MEN1 O00255 1/20 0.37
GAA P10253 1/20 0.37
CTDSP1 Q9GZU7 1/20 0.37

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
SCHEMBL27491653 0.92 ALDH1A1 (0.48) KMT2AMAPTTP53HTTALDH1A1
SCHEMBL6199302 0.89 KMT2A (0.43) KMT2AMAPTNPC1ALDH1A1L3MBTL1
SCHEMBL27492724 0.87 KMT2A (0.38) KMT2AMAPTTP53HTTALDH1A1
SCHEMBL27492008 0.86 ITGB2 (0.40) KMT2AALDH1A1MEN1
SCHEMBL6199372 0.85 ITGAL (0.49) KMT2AMAPTALDH1A1L3MBTL1MEN1
SCHEMBL7839139 0.84 KMT2A (0.62) KMT2AMAPTTP53HTTNPC1
SCHEMBL27524478 0.84 ALDH1A1 (0.40) KMT2AMAPTHTTNPC1ALDH1A1
SCHEMBL6200170 0.83 ALDH1A1 (0.41) KMT2AMAPTHTTALDH1A1L3MBTL1
SCHEMBL6198128 0.82 ITGB2 (0.39) KMT2AALDH1A1
SCHEMBL6200015 0.82 MEN1 (0.42) KMT2AMAPTHTTALDH1A1L3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-1192018-C Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2005-03-09 CN claimed
CN-1353691-A Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2002-06-12 CN claimed
CN-1350520-A Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2002-05-22 CN claimed
CN-1680338-A Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2005-10-12 CN disclosed
CN-1192018-C Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2005-03-09 CN disclosed
CN-1353691-A Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2002-06-12 CN disclosed
CN-1350520-A Anti-inflammatory and immunosuppressive cell adhesion inhibiting compounds ABBOTT LAB (US) 2002-05-22 CN disclosed