SCHEMBL6178084

SCHEMBL6178084

C=CCc1cc([N+](=O)[O-])c(C(=O)OC)n1C

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.41
POLB P06746 2/20 0.41
SIRT6 Q8N6T7 1/20 0.38
PDGFRB P09619 1/20 0.37
FGFR1 P11362 1/20 0.37
PDGFRA P16234 1/20 0.37
FLT1 P17948 1/20 0.37
FGFR3 P22607 1/20 0.37
KDR P35968 1/20 0.37
VCAM1 P19320 1/20 0.36
MAPT P10636 3/20 0.36
KDM4E B2RXH2 3/20 0.36
GABRA1 P14867 1/20 0.35
GABRB2 P47870 1/20 0.35
SMN1; SMN2 Q16637 2/20 0.35
HTT P42858 1/20 0.35
HCAR3 P49019 1/20 0.34
CYP2C19 P33261 1/20 0.34
ERN1 O75460 1/20 0.34
GAA P10253 1/20 0.34

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
SCHEMBL3227340 0.72 MAPK14 (0.48) TDP1SIRT6PDGFRBFGFR1PDGFRA
SCHEMBL7842584 0.72 HCAR3 (0.38) TDP1POLBMAPTKDM4ESMN1; SMN2
SCHEMBL16401163 0.69 ALDH1A1 (0.54) TDP1POLBMAPTKDM4ESMN1; SMN2
SCHEMBL6179002 0.69 TDP1 (0.42) TDP1POLBPDGFRBFGFR1PDGFRA
SCHEMBL1448192 0.68 TDP1 (0.40) TDP1POLBSIRT6VCAM1MAPT
SCHEMBL1803625 0.67 SMN1; SMN2 (0.45) TDP1POLBMAPTKDM4EGABRA1
SCHEMBL20819296 0.66 HTT (0.51) TDP1POLBMAPTSMN1; SMN2HTT
SCHEMBL4993186 0.66 PDGFRB (0.42) TDP1POLBSIRT6PDGFRBFGFR1
SCHEMBL10537929 0.65 VCAM1 (0.46) TDP1POLBVCAM1MAPTKDM4E
SCHEMBL19437476 0.64 HCAR3 (0.49) TDP1PDGFRBFGFR1PDGFRAFLT1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1163236-B1 AROMATIC HETEROCYCLIC COMPOUNDS AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM PHARMA (US) 2005-11-09 EP disclosed
US-6476023-B1 Aromatic heterocyclic compounds as anti-inflammatory agents BOEHRINGEN INGELHEIM PHARMACEUTICALS, INC. 2002-11-05 US disclosed
EP-1163236-A1 AROMATIC HETEROCYCLIC COMPOUNDS AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2001-12-19 EP disclosed
US-6297381-B1 INHIBIT THE RELEASE OF INFLAMMATORY CYTOKINES SUCH AS INTERLEUKIN-1 AND TUMOR NECROSIS FACTOR, UREAS OR THIOUREAS SUBSTITUTED BY A PYRROLE OR THIOPHENE BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2001-10-02 US disclosed
WO-2000055152-A1 AROMATIC HETEROCYCLIC COMPOUNDS AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2000-09-21 WO disclosed