SCHEMBL11739738

SCHEMBL11739738

CC(C)(C)c1cc(C(=O)Oc2ccccc2C(=O)[O-])cc(C(C)(C)C)c1O.CC(C)(C)c1cc(C(=O)Oc2ccccc2C(=O)[O-])cc(C(C)(C)C)c1O.[Ni+2]

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SERPINE1 P05121 1/20 0.47
SLC6A3 Q01959 1/20 0.43
TNFRSF1A P19438 1/20 0.42
PTGS2 P35354 2/20 0.42
ALOX5 P09917 1/20 0.42
PTGS1 P23219 1/20 0.42
MAPT P10636 2/20 0.41
PRSS1 P07477 2/20 0.40
ACR P10323 2/20 0.40
ELANE P08246 2/20 0.39
POLB P06746 1/20 0.39
RXRA P19793 1/20 0.39
RXRB P28702 1/20 0.39
RXRG P48443 1/20 0.39
KDM4E B2RXH2 2/20 0.38
HSD17B10 Q99714 2/20 0.38
ALDH1A1 P00352 1/20 0.38
HPGD P15428 1/20 0.38
ATM Q13315 1/20 0.38
TDP1 Q9NUW8 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
SCHEMBL2374902 0.83 SERPINE1 (0.54) SERPINE1TNFRSF1APTGS2ALOX5PTGS1
SCHEMBL8777982 0.80 TSHR (0.58) SERPINE1TNFRSF1APTGS2ALOX5PTGS1
SCHEMBL8777915 0.78 TTR (0.55) SERPINE1TNFRSF1APTGS2ALOX5PTGS1
SCHEMBL11786628 0.77 SELL (0.52) SERPINE1SLC6A3TNFRSF1APTGS2ALOX5
SCHEMBL9280957 0.77 ALOX5 (0.55) SERPINE1TNFRSF1APTGS2ALOX5PTGS1
SCHEMBL1796301 0.77 PTGS1 (0.48) SERPINE1TNFRSF1APTGS2ALOX5PTGS1
SCHEMBL29612711 0.77 PTGS1 (0.48) SERPINE1TNFRSF1APTGS2ALOX5PTGS1
SCHEMBL11741030 0.76 VCAM1 (0.45) PTGS2ALOX5PTGS1KMT2ALMNA
SCHEMBL11729947 0.76 NSD2 (0.63) SERPINE1TNFRSF1APTGS2ALOX5PTGS1
SCHEMBL11745553 0.75 PTGS2 (0.38) SERPINE1TNFRSF1APTGS2ALOX5PTGS1

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-4038249-A METAL SALTS OF BENZOYLOXYBENZOATES AND COMPOSITIONS STABILIZED THEREWITH CIBA-GEIGY CORPORATION (US) 1977-07-26 US disclosed