SCHEMBL3727596

SCHEMBL3727596

O=[N+]([O-])c1cc(C(F)(F)F)cc2nn[nH]c12

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.50
CYP3A4 P08684 3/20 0.50
TSHR P16473 2/20 0.50
TDP1 Q9NUW8 2/20 0.50
HPGD P15428 1/20 0.50
ALOX15 P16050 1/20 0.50
HIF1A Q16665 1/20 0.50
TXNRD1 Q16881 1/20 0.50
TXNRD3 Q86VQ6 1/20 0.50
TXNRD2 Q9NNW7 1/20 0.50
MAPT P10636 5/20 0.47
NPSR1 Q6W5P4 1/20 0.46
PTPN5 P54829 1/20 0.43
MAPK1 P28482 3/20 0.41
SMN1; SMN2 Q16637 1/20 0.40
PLK1 P53350 2/20 0.38
LMNA P02545 2/20 0.38
GAA P10253 2/20 0.38
POLB P06746 2/20 0.38
KDM4E B2RXH2 1/20 0.38

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
SCHEMBL3735113 0.78 TXNRD1 (0.46) ALDH1A1CYP3A4TSHRTDP1HPGD
SCHEMBL27627269 0.76 AKR1B1 (0.42) ALDH1A1CYP3A4TSHRTDP1HPGD
SCHEMBL13318837 0.76 TDP1 (0.41) ALDH1A1CYP3A4TSHRTDP1HPGD
SCHEMBL27647532 0.76 GRIN2D (0.47) ALDH1A1CYP3A4TSHRTDP1MAPT
SCHEMBL11869664 0.76 ALDH1A1 (0.50) ALDH1A1CYP3A4TSHRTDP1HPGD
SCHEMBL13318833 0.75 XDH (0.46) ALDH1A1CYP3A4TSHRTDP1HPGD
SCHEMBL8855624 0.75 MAPT (0.52) ALDH1A1CYP3A4TSHRTDP1HPGD
SCHEMBL3727198 0.74 CASP6 (0.47) ALDH1A1TSHRMAPTLMNAGAA
SCHEMBL203331 0.74 CACNA1H (0.34)
SCHEMBL8855487 0.74 MAPT (0.51) ALDH1A1CYP3A4TSHRTDP1HPGD

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-7741102-B2 Analyte detection and apparatus therefor UNIVERSITY OF STRATHCLYDE (GB) 2010-06-22 US disclosed
US-7741102-B2 Analyte detection and apparatus therefor UNIVERSITY OF STRATHCLYDE (GB) 2010-06-22 US disclosed
EP-1272827-B1 ANALYTE DETECTION UNIV STRATHCLYDE (GB) 2008-09-17 EP disclosed
EP-1272827-B1 ANALYTE DETECTION UNIV STRATHCLYDE (GB) 2008-09-17 EP disclosed
US-20040234958-A1 Analyte detection and apparatus therefor RENISHAW DIAGNOSTICS LIMITED (GB) 2004-11-25 US disclosed
EP-1272827-A1 ANALYTE DETECTION & APPARATUS THEREFOR UNIVERSITY OF STRATHCLYDE (GB) 2003-01-08 EP disclosed
WO-2001077650-A1 ANALYTE DETECTION & APPARATUS THEREFOR UNIVERSITY OF STRATHCLYDE (GB) 2001-10-18 WO disclosed