SCHEMBL5211004

SCHEMBL5211004

C=Cc1cccc(C=O)c1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 3/20 0.49
ALDH1A1 P00352 4/20 0.41
TDP1 Q9NUW8 3/20 0.41
LMNA P02545 2/20 0.39
MEN1 O00255 1/20 0.39
THRB P10828 1/20 0.39
BLM P54132 1/20 0.39
KMT2A Q03164 1/20 0.39
MAPT P10636 1/20 0.36
TSHR P16473 2/20 0.36
GPR35 Q9HC97 1/20 0.36
POLB P06746 1/20 0.34
PTPN1 P18031 1/20 0.33
CYP3A4 P08684 1/20 0.33

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
SCHEMBL16956334 0.92 ALDH1A1 (0.46) ERN1ALDH1A1TDP1LMNAMEN1
SCHEMBL9417632 0.90 ERN1 (0.57) ERN1ALDH1A1TDP1LMNAMEN1
SCHEMBL16958780 0.83 ERN1 (0.40) ERN1ALDH1A1TDP1LMNAMEN1
SCHEMBL27985682 0.82 ERN1 (0.50) ERN1ALDH1A1TDP1LMNAMEN1
SCHEMBL9422617 0.81 GPR35 (0.53) ERN1ALDH1A1TDP1MEN1KMT2A
SCHEMBL16961852 0.79 ALDH1A1 (0.39) ERN1ALDH1A1TDP1LMNAMEN1
SCHEMBL31154187 0.79 GPR35 (0.56) ERN1ALDH1A1TDP1LMNAMEN1
SCHEMBL11048252 0.79 MEN1 (0.40) ERN1ALDH1A1TDP1LMNAMEN1
SCHEMBL31023003 0.79 ALDH1A1 (0.39) ERN1ALDH1A1TDP1LMNAMEN1
SCHEMBL1458014 0.79 ALDH1A1 (0.55) ERN1ALDH1A1TDP1LMNAMEN1

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
CN-100379735-C 1,2,3,4,7, 8-hexahydro-6H- [1,4] diazepino [6,7, 1-IJ ] quinoline derivatives as antipsychotic and antiobesity agents WYETH CORP (US) 2008-04-09 CN disclosed
CN-1955180-A 1,2,3,4,7,8-hexahydro-6H-[1,4]diazepino[6,7,1-IJ] quinoline derivatives as antipsychotic and antiobesity agents WYETH CORP (US) 2007-05-02 CN disclosed
EP-1497294-B1 1,2,3,4,7,8-HEXAHYDRO-6 i H /i - 1,4 DIAZEPINO 6,7 ,1- i 1J /i QUINOLINE DERIVATIVES AS ANTIPSYCHOTIC AND ANTI OBESITY AGENTS WYETH CORP (US) 2007-03-28 EP disclosed
EP-1497294-B1 1,2,3,4,7,8-HEXAHYDRO-6 i H /i - 1,4 DIAZEPINO 6,7 ,1- i 1J /i QUINOLINE DERIVATIVES AS ANTIPSYCHOTIC AND ANTI OBESITY AGENTS WYETH CORP (US) 2007-03-28 EP disclosed
US-20060154920-A1 1,2,3,4,7,8-Hexahydro-6H-[1,4]diazepino[6,7,1-ij] quinoline derivatives as antipsychotic and antiobesity agents WYETH (US) 2006-07-13 US disclosed
US-7071185-B2 1,2,3,4,7,8-hexahydro-6H-[1,4]diazepino[6,7,1-ij]quinoline derivatives as antipsychotic and antiobesity agents WYETH (US) 2006-07-04 US disclosed
CN-1662534-A 1,2,3,4,7, 8-hexahydro-6H- [1,4] diazepino [6,7, 1-IJ ] quinoline derivatives as antipsychotic and antiobesity agents WYETH CORP (US) 2005-08-31 CN disclosed
EP-1497294-A1 1,2,3,4,7,8-HEXAHYDRO-6 i H /i - 1,4 DIAZEPINO 6,7 ,1- i 1J /i QUINOLINE DERIVATIVES AS ANTIPSYCHOTIC AND ANTI OBESITY AGENTS Wyeth (US) 2005-01-19 EP disclosed
US-20040019040-A1 1,2,3,4,7,8-Hexahydro-6H-[1,4]diazepino[6,7,1-ij]quinoline derivatives as antipsychotic and antiobesity agents WYETH 2004-01-29 US disclosed
WO-2003091251-A1 1,2,3,4,7,8-HEXAHYDRO-6H-[1,4]DIAZEPINO[6,7,1-1J]QUINOLINE DERIVATIVES AS ANTIPSYCHOTIC AND ANTIOBESITY AGENTS WYETH (US) 2003-11-06 WO 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 (2 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-20060154920-A1 1,2,3,4,7,8-Hexahydro-6H-[1,4]diazepino[6,7,1-ij] quinoline derivatives as antipsychotic and antiobesity agents HTR2C, HTR7, HTR1A ERN1 3327/4885ALDH1A1 954/4885TDP1 2574/4885
US-20040019040-A1 1,2,3,4,7,8-Hexahydro-6H-[1,4]diazepino[6,7,1-ij]quinoline derivatives as antipsychotic and antiobesity agents HTR2C, HTR1A, HTR7 ERN1 3384/4885ALDH1A1 852/4885TDP1 2377/4885

“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.