SCHEMBL8077154

SCHEMBL8077154

CCC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C(=O)OC)c1

nearest known ligand 0.54

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.54
TDP1 Q9NUW8 1/20 0.54
LMNA P02545 5/20 0.52
NPSR1 Q6W5P4 2/20 0.51
POLB P06746 2/20 0.51
CCR6 P51684 1/20 0.51
GPR55 Q9Y2T6 1/20 0.51
ALDH1A1 P00352 3/20 0.48
HPGD P15428 1/20 0.48
MEN1 O00255 2/20 0.46
KMT2A Q03164 2/20 0.46
CYP1A2 P05177 1/20 0.46
CYP3A4 P08684 1/20 0.46
CYP2C19 P33261 1/20 0.46
SMN1; SMN2 Q16637 3/20 0.45
HPD P32754 1/20 0.45
ESRRA P11474 2/20 0.44
PARP14 Q460N5 1/20 0.44

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
SCHEMBL9187266 0.91 MAPT (0.53) MAPTTDP1LMNANPSR1POLB
SCHEMBL9120684 0.90 MAPT (0.48) MAPTTDP1LMNANPSR1POLB
SCHEMBL8740797 0.89 MAPT (0.56) MAPTTDP1LMNANPSR1POLB
SCHEMBL21332706 0.84 MAPT (0.57) MAPTTDP1LMNANPSR1POLB
SCHEMBL31098224 0.84 MAPT (0.62) MAPTTDP1LMNANPSR1POLB
SCHEMBL1365207 0.84 MAPT (0.71) MAPTTDP1LMNANPSR1POLB
SCHEMBL8077096 0.83 CFTR (0.57) MAPTLMNANPSR1ALDH1A1HPGD
SCHEMBL8438235 0.81 MAPT (0.46) MAPTTDP1LMNANPSR1POLB
Ammonia Solution, Strong SCHEMBL8433971 0.80 MAPT (0.45) MAPTTDP1LMNANPSR1POLB
Ammonia Solution, Strong SCHEMBL8433966 0.80 MAPT (0.45) MAPTTDP1LMNANPSR1POLB

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
EP-0799198-B1 ANTI-INFLAMMATORY COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2000-08-30 EP disclosed
EP-0799198-A4 1997-10-15 EP disclosed
EP-0799198-A1 ANTI-INFLAMMATORY COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 1997-10-08 EP disclosed
US-5545669-A Anti-inflammatory compounds SMITHKLINE BEECHAM CORPORATION 1996-08-13 US disclosed
WO-1995033461-A1 ANTI-INFLAMMATORY COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 1995-12-14 WO disclosed
WO-1995033460-A1 ANTI-INFLAMMATORY COUMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 1995-12-14 WO disclosed
US-5447957-A Anti-inflammatory compounds SMITHKLINE BEECHAM CORP. (US) 1995-09-05 US disclosed