SCHEMBL4989634

SCHEMBL4989634

O=[N+]([O-])c1ccc(CCOP(=O)(OCl)OCCc2ccc([N+](=O)[O-])cc2)cc1

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
AKR1C3 P42330 1/20 0.50
TSHR P16473 1/20 0.49
KCNH2 Q12809 6/20 0.44
CA1 P00915 1/20 0.44
CA2 P00918 1/20 0.44
BCHE P06276 1/20 0.44
ACHE P22303 1/20 0.44
KCNJ1 P48048 2/20 0.44
IDO1 P14902 2/20 0.44
LOXL2 Q9Y4K0 1/20 0.43
HRH3 Q9Y5N1 1/20 0.42
CYP1A2 P05177 2/20 0.41
CYP2C19 P33261 2/20 0.41
CYP2C9 P11712 1/20 0.41

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
SCHEMBL5983483 0.90 AKR1C3 (0.56) AKR1C3TSHRKCNH2CA1CA2
SCHEMBL10568121 0.84 AKR1C3 (0.66) AKR1C3TSHRCA1CA2BCHE
SCHEMBL4989626 0.84 AKR1C3 (0.53) AKR1C3TSHRKCNH2CA1CA2
SCHEMBL735219 0.81 AKR1C3 (0.61) AKR1C3TSHRKCNH2CA1CA2
SCHEMBL14029262 0.80 ACHE (0.50) AKR1C3TSHRKCNH2CA1CA2
SCHEMBL27339909 0.78 AKR1C3 (0.58) AKR1C3TSHRKCNH2CA1CA2
SCHEMBL9555709 0.76 CA1 (0.43) TSHRCA1CA2IDO1
SCHEMBL4985770 0.76 TSHR (0.58) AKR1C3TSHRKCNH2ACHEKCNJ1
SCHEMBL14204632 0.76 ACHE (0.53) AKR1C3TSHRKCNH2CA1CA2
SCHEMBL3656180 0.76 TSHR (0.62) AKR1C3TSHRKCNH2KCNJ1IDO1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7439289-B2 Benzoylresorcinol-based phosphate ester compounds as flame retardants INDSPEC CHEMICAL CORPORATION (US) 2008-10-21 US disclosed
US-7365113-B2 Phosphate ester flame retardants from resorcinol-ketone reaction products INDSPEC CHEMICAL CORPORATION 2008-04-29 US disclosed
US-7279515-B2 Resorcinol carbonate-based phosphate ester compounds as flame retardants INDSPEC CHEMICAL CORPORATION 2007-10-09 US disclosed
EP-1797055-A2 PHOSPHATE ESTER FLAME RETRADANTS FROM RESORCINOL-KETONE REACTION PRODUCTS INDSPEC CHEMICAL CORPORATION (US) 2007-06-20 EP disclosed
WO-2006036891-A2 BENZOYLRESORCINOL-BASED PHOSPHATE ESTER COMPOUDS AS FLAME RETARDANTS INDSPEC CHEMICAL CORPORATION (US) 2006-04-06 WO disclosed
WO-2006036881-A2 RESORCINOL CARBONATE-BASED PHOSPHATE ESTER COMPOUNDS AS FLAME RETARDANTS INDSPEC CHEMICAL CORPORATION (US) 2006-04-06 WO disclosed
WO-2006036880-A2 PHOSPHATE ESTER FLAME RETRADANTS FROM RESORCINOL-KETONE REACTION PRODUCTS INDSPEC CHEMICAL CORPORATION (US) 2006-04-06 WO disclosed
US-20060063866-A1 Resorcinol carbonate-based phosphate ester compounds as flame retardants INDSPEC CHEMICAL CORPORATION (US) 2006-03-23 US disclosed
US-20060063867-A1 Phosphate ester flame retardants from resorcinol-ketone reaction products INDSPEC CHEMICAL CORPORATION (US) 2006-03-23 US disclosed
US-20060063865-A1 Benzoylresorcinol-based phosphate ester compounds as flame retardants INDSPEC CHEMICAL CORPORATION (US) 2006-03-23 US disclosed