SCHEMBL4305092

SCHEMBL4305092

COC(=O)OCC(C)c1cc(Br)ccc1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.44
HCAR3 P49019 1/20 0.39
ABCB1 P08183 1/20 0.38
ABCC1 P33527 1/20 0.38
PKM P14618 3/20 0.38
KDM4E B2RXH2 1/20 0.37
AR P10275 1/20 0.36
PELP1 Q8IZL8 1/20 0.36
LMNA P02545 1/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
MAPT P10636 1/20 0.36
KMT2A Q03164 1/20 0.36
POLB P06746 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
MAPK1 P28482 1/20 0.36
RAB9A P51151 1/20 0.36

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
SCHEMBL6834433 0.95 ALDH1A1 (0.40) ALDH1A1HCAR3ABCB1ABCC1PKM
SCHEMBL4300489 0.90 ALDH1A1 (0.41) ALDH1A1HCAR3ABCB1ABCC1PKM
SCHEMBL6833502 0.87 ALDH1A1 (0.38) ALDH1A1HCAR3ABCB1ABCC1PKM
SCHEMBL4308070 0.85 ALDH1A1 (0.46) ALDH1A1PKMLMNASMN1; SMN2MAPT
SCHEMBL4306318 0.85 ALDH1A1 (0.44) ALDH1A1HCAR3ARPELP1LMNA
SCHEMBL4303842 0.81 ALDH1A1 (0.62) ALDH1A1ABCB1LMNASMN1; SMN2MAPT
SCHEMBL10779684 0.81 ALDH1A1 (0.51) ALDH1A1HCAR3ABCB1ABCC1PKM
SCHEMBL6834126 0.80 TDP1 (0.45) ALDH1A1KDM4ELMNASMN1; SMN2MAPT
SCHEMBL7592119 0.80 ALDH1A1 (0.35) ALDH1A1HCAR3ABCB1ABCC1KDM4E
SCHEMBL26530223 0.80 MAPK1 (0.50) ALDH1A1HCAR3LMNASMN1; SMN2MAPT

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
US-7598019-B2 Method for cleavage of labile functional groups from chemical compounds UNIVERSITAT KONSTANZ (DE) 2009-10-06 US disclosed
US-7598019-B2 Method for cleavage of labile functional groups from chemical compounds UNIVERSITAT KONSTANZ (DE) 2009-10-06 US disclosed
US-7598019-B2 Method for cleavage of labile functional groups from chemical compounds UNIVERSITAT KONSTANZ (DE) 2009-10-06 US disclosed
US-20050255403-A1 Method for cleavage of labile functional groups from chemical compounds UNIVERSITAT KONSTANZ (DE) 2005-11-17 US disclosed
US-20050170281-A1 Method of cleaving labile functional groups from chemical compounds NIMBLEGEN SYSTEMS, INC. 2005-08-04 US disclosed
EP-1519941-A2 A METHOD OF CLEAVING LABILE FUNCTIONAL GROUPS FROM CHEMICAL COMPOUNDS Chemogenix GmbH (DE) 2005-04-06 EP disclosed
WO-2004001033-A2 A METHOD OF CLEAVING LABILE FUNCTIONAL GROUPS FROM CHEMICAL COMPOUNDS CHEMOGENIX GMBH (DE) 2003-12-31 WO disclosed