SCHEMBL7766012

SCHEMBL7766012

Cc1ccc(C(=O)O)c(N(Cc2ccc(-c3ccccc3C#N)cc2)C(=O)OC(C)(C)C)c1[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 1/20 0.41
LTB4R2 Q9NPC1 11/20 0.39
FFAR1 O14842 1/20 0.37
AKR1B1 P15121 1/20 0.37
OXTR P30559 1/20 0.37
AVPR1A P37288 1/20 0.37
GPR119 Q8TDV5 1/20 0.36
AGTR1 P30556 1/20 0.35
STAT5B P51692 1/20 0.35
FNTA P49354 1/20 0.35
FNTB P49356 1/20 0.35
BRS3 P32247 1/20 0.35
EGLN1 Q9GZT9 1/20 0.34

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
SCHEMBL7771116 0.87 LTB4R2 (0.42) PTPN1LTB4R2FFAR1AKR1B1OXTR
SCHEMBL4939408 0.79 LTB4R2 (0.41) PTPN1LTB4R2FFAR1AKR1B1OXTR
SCHEMBL9243744 0.78 ESR2 (0.37) LTB4R2FFAR1AKR1B1OXTRAVPR1A
SCHEMBL9243751 0.75 BDKRB1 (0.46) LTB4R2FFAR1AKR1B1AGTR1BRS3
SCHEMBL9587078 0.73 FNTA (0.37) LTB4R2STAT5BFNTAFNTB
SCHEMBL27488491 0.71 ALDH1A1 (0.36) PTPN1LTB4R2
SCHEMBL8875659 0.71 LTB4R2 (0.42) LTB4R2FFAR1AKR1B1OXTRAVPR1A
SCHEMBL21065276 0.70 AGTR1 (0.34) LTB4R2AGTR1STAT5B
SCHEMBL9586916 0.70 FNTA (0.36) LTB4R2STAT5BFNTAFNTB
SCHEMBL8874537 0.70 NR1H4 (0.42) FFAR1AKR1B1OXTRAVPR1AAGTR1

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
EP-0881212-B1 Production method of aminobenzene compound TAKEDA CHEMICAL INDUSTRIES LTD (JP) 2001-10-31 EP claimed
US-6177587-B1 INTERMEDIATES FOR THE PRODUCTION OF MEDICINES; REACTING A MIXTURE CONTAINING A MONO-HALOGENO COMPOUND OR A DI-HALOGENO COMPOUND WITH AN AMIDO NITROBENZENE DERIVATIVE TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2001-01-23 US disclosed