SCHEMBL1609806

SCHEMBL1609806

CCc1cc(C(=O)O)ccc1[N+](=O)[O-]

nearest known ligand 0.66

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
CASP6 P55212 1/20 0.66
TSHR P16473 2/20 0.65
HCAR3 P49019 12/20 0.59
POLB P06746 1/20 0.58
LMNA P02545 1/20 0.56
KMT2A Q03164 1/20 0.55

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
Hydrochloric Acid SCHEMBL1609389 0.98 CASP6 (0.64) CASP6TSHRHCAR3POLBLMNA
SCHEMBL17399916 0.89 CASP6 (0.60) CASP6TSHRHCAR3POLBLMNA
SCHEMBL18027781 0.86 CASP6 (0.66) CASP6TSHRHCAR3POLBLMNA
SCHEMBL12775960 0.86 KMT2A (0.60) CASP6TSHRPOLBLMNAKMT2A
SCHEMBL20757 0.86 PDK1 (0.68) CASP6TSHRHCAR3LMNAKMT2A
SCHEMBL10757957 0.86 HCAR3 (0.58) CASP6TSHRHCAR3POLBLMNA
SCHEMBL1609387 0.85 PDK1 (0.54) CASP6TSHRHCAR3POLBLMNA
SCHEMBL15174048 0.85 CASP6 (0.64) CASP6TSHRHCAR3POLBLMNA
SCHEMBL7643058 0.85 CASP6 (0.64) CASP6TSHRHCAR3POLBLMNA
SCHEMBL8096019 0.85 PDK1 (0.50) CASP6TSHRHCAR3POLBLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2311792-B1 Friedel-Crafts acylation for synthesis of aryl and heteroaryl-(3-ethyl-4-nitro-phenyl)-methanones ROCHE DIAGNOSTICS GMBH (DE) 2013-05-15 EP claimed
EP-2311792-A1 Friedel-Crafts acylation for synthesis of aryl and heteroaryl-(3-ethyl-4-nitro-phenyl)-methanones Roche Diagnostics GmbH (DE) 2011-04-20 EP claimed
US-20110087013-A1 Friedel-Crafts acylation for the synthesis of aryl- and heteroaryl-(3-ethyl-4-nitrophenyl)-methanones ROCHE NIMBLEGEN, INC. 2011-04-14 US claimed
CN-105085406-A Benzimidazole ring-containing propiolamide derivative, preparation method, pharmaceutical composition and application thereof INST MATERIA MEDICA CAMS 2015-11-25 CN disclosed
EP-2311792-B1 Friedel-Crafts acylation for synthesis of aryl and heteroaryl-(3-ethyl-4-nitro-phenyl)-methanones ROCHE DIAGNOSTICS GMBH (DE) 2013-05-15 EP disclosed
EP-2311792-B1 Friedel-Crafts acylation for synthesis of aryl and heteroaryl-(3-ethyl-4-nitro-phenyl)-methanones ROCHE DIAGNOSTICS GMBH (DE) 2013-05-15 EP disclosed
EP-2311792-A1 Friedel-Crafts acylation for synthesis of aryl and heteroaryl-(3-ethyl-4-nitro-phenyl)-methanones Roche Diagnostics GmbH (DE) 2011-04-20 EP disclosed
EP-2311792-A1 Friedel-Crafts acylation for synthesis of aryl and heteroaryl-(3-ethyl-4-nitro-phenyl)-methanones Roche Diagnostics GmbH (DE) 2011-04-20 EP disclosed
EP-2311792-A1 Friedel-Crafts acylation for synthesis of aryl and heteroaryl-(3-ethyl-4-nitro-phenyl)-methanones Roche Diagnostics GmbH (DE) 2011-04-20 EP disclosed
US-20110087013-A1 Friedel-Crafts acylation for the synthesis of aryl- and heteroaryl-(3-ethyl-4-nitrophenyl)-methanones ROCHE NIMBLEGEN, INC. 2011-04-14 US disclosed
US-20110087013-A1 Friedel-Crafts acylation for the synthesis of aryl- and heteroaryl-(3-ethyl-4-nitrophenyl)-methanones ROCHE NIMBLEGEN, INC. 2011-04-14 US disclosed
US-4705861-A AZO DYE CHEMICAL INTERMEDIATES BAYER AKTIENGESELLSCHAFT (DE) 1987-11-10 US disclosed
EP-0187231-A2 Amino phenyl benzothiazoles BAYER AG (DE) 1986-07-16 EP disclosed
EP-0001246-B1 PREPARATION OF 2-(3'- OR 4'-AMINOPHENYL)-5(OR 6)-AMINOBENZIMIDAZOLES CASSELLA Aktiengesellschaft (DE) 1981-02-25 EP disclosed
US-4192947-A REACTING DIAMINO NITROBENZENE WITH NITROBENZOYL CHLORIDE, CYCLIZING ANILIDE IN AQUEOUS ALKALI, REDUCING NITRO GROUPS WITH SULFIDE CASSELLA AKTIENGESELLSCHAFT (DE) 1980-03-11 US disclosed
EP-0001246-A1 Preparation of 2-(3'- or 4'-aminophenyl)-5(or 6)-aminobenzimidazoles CASSELLA Aktiengesellschaft (DE) 1979-04-04 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20110087013-A1 Friedel-Crafts acylation for the synthesis of aryl- and heteroaryl-(3-ethyl-4-nitrophenyl)-methanones CYP2B6, HNF4A, AHR CASP6 155/4885TSHR 3890/4885HCAR3 773/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.