SCHEMBL10413731

SCHEMBL10413731

O=[N+]([O-])c1ccc(Nc2ccc(N(CCO)CCO)cc2)c(S(=O)(=O)O)c1

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NT5E P21589 1/20 0.59
▸ TBXA2R P21731 7/20 0.46
▸ ALDH1A1 P00352 5/20 0.46
▸ TDP1 Q9NUW8 4/20 0.46
▸ TSHR P16473 1/20 0.46
▸ RAPGEF4 Q8WZA2 1/20 0.43
▸ MAPT P10636 9/20 0.43
▸ MEN1 O00255 6/20 0.43
▸ KMT2A Q03164 6/20 0.43
▸ GAA P10253 6/20 0.43
▸ KDM4E B2RXH2 3/20 0.43
▸ GFER P55789 2/20 0.43
▸ ATM Q13315 1/20 0.43
▸ MAPK1 P28482 1/20 0.41
▸ HTT P42858 2/20 0.41
▸ LMNA P02545 1/20 0.40
▸ NPSR1 Q6W5P4 1/20 0.40
▸ POLB P06746 2/20 0.40
▸ RECQL P46063 2/20 0.40
▸ CASP6 P55212 2/20 0.40

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
SCHEMBL10413185 0.83 NT5E (0.64) NT5ETBXA2RALDH1A1TDP1RAPGEF4
SCHEMBL10627796 0.82 ALDH1A1 (0.44) NT5EALDH1A1TDP1TSHRMAPT
SCHEMBL10413734 0.81 ALDH1A1 (0.55) ALDH1A1TDP1TSHRMAPTMEN1
SCHEMBL2032113 0.79 NT5E (0.85) NT5ETBXA2RALDH1A1TDP1RAPGEF4
SCHEMBL8044728 0.79 NT5E (0.68) NT5ETBXA2RALDH1A1TDP1RAPGEF4
SCHEMBL7820869 0.79 NT5E (0.67) NT5ETBXA2RALDH1A1TDP1RAPGEF4
SCHEMBL11655113 0.77 NT5E (0.59) NT5ETBXA2RALDH1A1RAPGEF4MAPT
SCHEMBL10853097 0.76 ALDH1A1 (0.48) NT5EALDH1A1TSHRMAPTMEN1
SCHEMBL11104382 0.76 NT5E (0.70) NT5ETBXA2RALDH1A1TDP1RAPGEF4
SCHEMBL20288304 0.75 ALDH1A1 (0.60) ALDH1A1TDP1TSHRMAPTMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4900327-A WATER SOLUBLE, WASHFAST HENKEL KOMMANDITGESELLSCHAFT AUF AKTIEN (DE) 1990-02-13 — — US claimed
US-4900327-A WATER SOLUBLE, WASHFAST HENKEL KOMMANDITGESELLSCHAFT AUF AKTIEN (DE) 1990-02-13 — — US disclosed
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