SCHEMBL7701112

SCHEMBL7701112

C=CCc1[c]ccc([N+](=O)[O-])c1[N+](=O)[O-]

nearest known ligand 0.35

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.35
GPR35 Q9HC97 1/20 0.35
TDP1 Q9NUW8 2/20 0.33
POLB P06746 1/20 0.33
ALDH1A1 P00352 3/20 0.32
HCAR3 P49019 1/20 0.31
TXNRD1 Q16881 1/20 0.31
TXNRD3 Q86VQ6 1/20 0.31
TXNRD2 Q9NNW7 1/20 0.31
GABRA1 P14867 1/20 0.30
GABRB2 P47870 1/20 0.30
HTT P42858 1/20 0.30
CYP1A2 P05177 1/20 0.30
CYP3A4 P08684 1/20 0.30
CYP2D6 P10635 1/20 0.30
CYP2C9 P11712 1/20 0.30
HPGD P15428 1/20 0.30
CYP2C19 P33261 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
SCHEMBL831218 0.79 TDP1 (0.37) TSHRGPR35TDP1POLBALDH1A1
SCHEMBL17500355 0.74 POLB (0.33) TDP1POLBALDH1A1HCAR3GABRA1
SCHEMBL11129605 0.71 TXNRD1 (0.40) TSHRGPR35TDP1POLBALDH1A1
SCHEMBL7701111 0.71 ALDH1A1 (0.32) TDP1POLBALDH1A1GABRA1GABRB2
SCHEMBL10693919 0.70 TSHR (0.49) TSHRGPR35TDP1ALDH1A1TXNRD1
SCHEMBL7534010 0.70 MEN1 (0.31) TDP1POLBALDH1A1
SCHEMBL18478 0.70 TSHR (0.42) TSHRGPR35TDP1POLBALDH1A1
SCHEMBL8927043 0.69 ALDH1A1 (0.37) TSHRTDP1POLBALDH1A1HCAR3
SCHEMBL2289877 0.68 TSHR (0.50) TSHRGPR35TDP1ALDH1A1TXNRD1
SCHEMBL301081 0.68 TSHR (0.41) TSHRGPR35TDP1ALDH1A1TXNRD1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6339177-B1 TO INHIBIT OLEFIN POLYMERIZATION BY DEACTIVATING RADICALS THAT LEAD TO POLYMERIZATION SEA LION TECHNOLOGY, INC. 2002-01-15 US disclosed