SCHEMBL4385107

SCHEMBL4385107

CCOC(=O)C1=C[N+]([O-])(CC)c2ccc(SCCNC(=O)OC(C)(C)C)cc2C1=O

nearest known ligand 0.35

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MALT1 Q9UDY8 1/20 0.35
IDO1 P14902 4/20 0.34
CA12 O43570 5/20 0.33
CA1 P00915 5/20 0.33
CA2 P00918 5/20 0.33
CA9 Q16790 5/20 0.33
PTPRB P23467 1/20 0.31
MAPT P10636 2/20 0.31
NPSR1 Q6W5P4 2/20 0.31
KDM4E B2RXH2 1/20 0.31
GPBAR1 Q8TDU6 1/20 0.30
BCHE P06276 1/20 0.30
CNR2 P34972 1/20 0.30
MKNK2 Q9HBH9 1/20 0.30
LMNA P02545 1/20 0.30
HTT P42858 1/20 0.30
ALDH1A1 P00352 1/20 0.30
MAPK1 P28482 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
SCHEMBL21528087 0.67 IDO1 (0.43) IDO1CA12CA1CA2CA9
SCHEMBL3816675 0.67 LMNA (0.55) MAPTKDM4ELMNAALDH1A1MAPK1
SCHEMBL4385104 0.67 BRD4 (0.38) MALT1IDO1ALDH1A1
SCHEMBL19487331 0.66 HTT (0.54) IDO1MAPTKDM4EGPBAR1LMNA
SCHEMBL13306470 0.66 IDO1 (0.46) MALT1IDO1CA12CA1CA2
SCHEMBL13306468 0.66 MAPT (0.48) IDO1CA12CA1CA2CA9
SCHEMBL3289243 0.66 LMNA (0.40) MALT1IDO1MAPTNPSR1KDM4E
SCHEMBL7894530 0.65 MTNR1A (0.48) MALT1IDO1CA12CA1CA2
SCHEMBL13306469 0.65 PDPK1 (0.45) MALT1IDO1CA12CA1CA2
SCHEMBL445683 0.65 ALDH1A1 (0.48) IDO1CA12CA1CA2CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1628990-B1 NOVEL 14 AND 15 MEMBERED RING COMPOUNDS GLAXO GROUP LTD (GB) 2009-12-02 EP disclosed
US-20070141276-A1 Novel 14 and 15 membered ring compounds GLAXO GROUP LIMITED (GB) 2007-06-21 US disclosed