SCHEMBL8733612

SCHEMBL8733612

CCCCCCCCCc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1

nearest known ligand 0.57

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 1/20 0.57
PTGS2 P35354 3/20 0.53
GPR35 Q9HC97 2/20 0.50
CYP3A4 P08684 1/20 0.50
GPR84 Q9NQS5 2/20 0.49
FUT7 Q11130 1/20 0.45

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
SCHEMBL11206702 1.00 ESR1 (0.57) ESR1PTGS2GPR35CYP3A4GPR84
SCHEMBL11204852 1.00 ESR1 (0.57) ESR1PTGS2GPR35CYP3A4GPR84
SCHEMBL1861075 1.00 ESR1 (0.57) ESR1PTGS2GPR35CYP3A4GPR84
SCHEMBL8736399 0.93 GPR35 (0.53) ESR1PTGS2GPR35CYP3A4GPR84
SCHEMBL27859644 0.88 GPR35 (0.51) ESR1PTGS2GPR35CYP3A4GPR84
SCHEMBL11615026 0.87 ERN1 (0.51) ESR1PTGS2
SCHEMBL5078798 0.86 GPR35 (0.57) ESR1GPR35
SCHEMBL27691689 0.85 HPGD (0.51) ESR1GPR35
SCHEMBL27762027 0.84 ESR1 (0.45) ESR1PTGS2GPR35CYP3A4GPR84
SCHEMBL6753680 0.84 ESR1 (0.43) ESR1PTGS2CYP3A4GPR84

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3053992-A1 Biodiesel LANXESS Deutschland GmbH (DE) 2016-08-10 EP claimed
US-11673130-B2 Catalyst system containing a metathesis catalyst and at least one phenolic compound and a process for metathesis of nitrile-butadiene rubber (NBR) using the catalyst system ARLANXEO DEUTSCHLAND GMBH (DE) 2023-06-13 US disclosed
US-20220032279-A1 CATALYST SYSTEM CONTAINING A METATHESIS CATALYST AND AT LEAST ONE PHENOLIC COMPOUND AND A PROCESS FOR METATHESIS OF NITRILE-BUTADIENE RUBBER (NBR) USING THE CATALYST SYSTEM ARLANXEO DEUTSCHLAND GMBH (DE) 2022-02-03 US disclosed
EP-3894074-A2 CATALYST SYSTEM CONTAINING A METATHESIS CATALYST AND AT LEAST ONE PHENOLIC COMPOUND AND A PROCESS FOR METATHESIS OF NITRILE-BUTADIENE RUBBER (NBR) USING THE CATALYST SYSTEM ARLANXEO Deutschland GmbH (DE) 2021-10-20 EP disclosed
CN-113164941-A Catalyst system comprising a metathesis catalyst and at least one phenolic compound and process for the metathesis of nitrile rubber (NBR) using the catalyst system 阿朗新科德国有限责任公司 2021-07-23 CN disclosed
WO-2020120207-A2 CATALYST SYSTEM CONTAINING A METATHESIS CATALYST AND AT LEAST ONE PHENOLIC COMPOUND AND A PROCESS FOR METATHESIS OF NITRILE-BUTADIENE RUBBER (NBR) USING THE CATALYST SYSTEM ARLANXEO DEUTSCHLAND GMBH (DE) 2020-06-18 WO disclosed
EP-3053992-A1 Biodiesel LANXESS Deutschland GmbH (DE) 2016-08-10 EP disclosed
EP-0637294-B1 POLYMERIZATION INHIBITOR FOR VINYL AROMATICS UNIROYAL CHEM CO INC (US) 1998-07-29 EP disclosed
US-5540861-A A REACTION PRODUCT OF A PHENOL WITH SULFURIC ACID AND NITRIC ACID UNIROYAL CHEMICAL COMPANY, INC. (US) 1996-07-30 US disclosed
EP-0637294-A1 POLYMERIZATION INHIBITOR FOR VINYL AROMATICS UNIROYAL CHEMICAL COMPANY, Inc. (US) 1995-02-08 EP disclosed
US-5312952-A Polymerization inhibitor for vinyl aromatics UNIROYAL CHEMICAL COMPANY, INC. (US) 1994-05-17 US disclosed
WO-1993022261-A1 POLYMERIZATION INHIBITOR FOR VINYL AROMATICS UNIROYAL CHEMICAL COMPANY, INC. (US) 1993-11-11 WO disclosed