SCHEMBL3401772

SCHEMBL3401772

O=[N+]([O-])c1cc(F)ccc1CCBr

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.52
ATM Q13315 1/20 0.52
PDE7A Q13946 1/20 0.42
ALDH1A1 P00352 4/20 0.42
L3MBTL1 Q9Y468 2/20 0.42
HTT P42858 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
MAPT P10636 3/20 0.40
MAPK1 P28482 1/20 0.40
HSPB1 P04792 3/20 0.40
CYP1A2 P05177 1/20 0.39
SNCA P37840 1/20 0.38
HIF1A Q16665 1/20 0.38
KCNMA1 Q12791 1/20 0.38
RIPK1 Q13546 1/20 0.37
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
RAB9A P51151 1/20 0.36
VCAM1 P19320 1/20 0.36
PDK1 Q15118 1/20 0.36

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
SCHEMBL5194061 0.88 TDP1 (0.55) TDP1ATMPDE7AALDH1A1L3MBTL1
SCHEMBL1972244 0.87 ATM (0.53) TDP1ATMPDE7AALDH1A1L3MBTL1
SCHEMBL30074087 0.87 ATM (0.53) TDP1ATMPDE7AALDH1A1L3MBTL1
SCHEMBL5740951 0.82 TDP1 (0.52) TDP1ATMPDE7AALDH1A1L3MBTL1
SCHEMBL27668218 0.82 TDP1 (0.52) TDP1ATMPDE7AALDH1A1L3MBTL1
SCHEMBL23648164 0.80 TDP1 (0.53) TDP1ATMPDE7AALDH1A1L3MBTL1
SCHEMBL10884758 0.80 CYP1A2 (0.60) TDP1ALDH1A1SMN1; SMN2MAPTMAPK1
SCHEMBL6520096 0.80 TDP1 (0.53) TDP1ATMPDE7AALDH1A1L3MBTL1
SCHEMBL20560688 0.80 ALDH1A1 (0.56) TDP1ATMPDE7AALDH1A1L3MBTL1
SCHEMBL194408 0.80 ATM (0.53) TDP1ATMPDE7AALDH1A1L3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2250157-B1 NOVEL HETEROCYCLIC COMPOUNDS PANACEA BIOTEC LTD (IN) 2014-11-05 EP disclosed
US-8455479-B2 Heterocyclic compounds PANACEA BIOTEC LIMITED (IN) 2013-06-04 US disclosed
US-20100311732-A1 NOVEL HETEROCYCLIC COMPOUNDS PANACEA BIOTEC PHARMA LIMITED (IN) 2010-12-09 US disclosed
EP-2250157-A1 NOVEL HETEROCYCLIC COMPOUNDS Panacea Biotec Limited (IN) 2010-11-17 EP disclosed
WO-2009093269-A1 NOVEL HETEROCYCLIC COMPOUNDS PANACEA BIOTEC LIMITED (IN) 2009-07-30 WO disclosed
CN-100376581-C [1,4] diazocino [7,8, 1-hi ] indole derivatives as antipsychotic and antiobesity agents WYETH CORP (US) 2008-03-26 CN disclosed
CN-101003538-A [1,4]diazocino[7,8,1-hi]indole derivatives as antipsychotic and antiobesity agents WYETH CORP (US) 2007-07-25 CN disclosed
EP-1497296-B1 [1,4]DIAZOCINO[7,8,1-hi]INDOLE DERIVATIVES AS ANTIPSYCHOTIC AND ANTIOBESITY AGENTS WYETH CORP (US) 2006-03-22 EP disclosed
US-7012089-B2 [1,4]Diazocino[7,8,1-hi]indole derivatives as antipsychotic and antiobesity agents WYETH (US) 2006-03-14 US disclosed
CN-1662539-A [1,4] diazocino [7,8, 1-hi ] indole derivatives as antipsychotic and antiobesity agents WYETH CORP (US) 2005-08-31 CN disclosed
EP-1497296-A1 1,4 DIAZOCINO 7,8,1-hi INDOLE DERIVATIVES AS ANTIPSYCHOTIC AND ANTIOBESITY AGENTS Wyeth (US) 2005-01-19 EP disclosed
US-20040034005-A1 [1,4]Diazocino[7,8,1-hi]indole derivatives as antipsychotic and antiobesity agents WYETH 2004-02-19 US disclosed
WO-2003091257-A1 [1,4]DIAZOCINO [7,8,1-hi]INDOLE 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-20100311732-A1 NOVEL HETEROCYCLIC COMPOUNDS DPP4, DPP3, DPP8 TDP1 1041/4885ATM 4807/4885PDE7A 549/4885
US-20040034005-A1 [1,4]Diazocino[7,8,1-hi]indole derivatives as antipsychotic and antiobesity agents HTR1A, HTR2C, HTR1D TDP1 1292/4885ATM 3530/4885PDE7A 463/4885

“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.