SCHEMBL5740951

SCHEMBL5740951

O=[N+]([O-])c1cc(F)ccc1CCO

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.52
ATM Q13315 1/20 0.52
CYP1A2 P05177 1/20 0.42
PDE7A Q13946 1/20 0.42
ALDH1A1 P00352 6/20 0.42
L3MBTL1 Q9Y468 2/20 0.42
SNCA P37840 2/20 0.42
TSHR P16473 2/20 0.42
HTT P42858 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
MAPT P10636 3/20 0.40
KCNMA1 Q12791 1/20 0.40
MAPK1 P28482 1/20 0.40
HSPB1 P04792 2/20 0.40
PDK1 Q15118 1/20 0.39
TTR P02766 1/20 0.39
KMT2A Q03164 2/20 0.38
MEN1 O00255 1/20 0.38
KDM4E B2RXH2 1/20 0.38
HIF1A Q16665 1/20 0.38

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
SCHEMBL6489968 0.88 ATM (0.55) TDP1ATMCYP1A2PDE7AALDH1A1
SCHEMBL6520096 0.87 TDP1 (0.53) TDP1ATMCYP1A2PDE7AALDH1A1
SCHEMBL20560688 0.84 ALDH1A1 (0.56) TDP1ATMCYP1A2PDE7AALDH1A1
SCHEMBL27956526 0.83 TDP1 (0.53) TDP1ATMCYP1A2PDE7AALDH1A1
SCHEMBL3401772 0.82 TDP1 (0.52) TDP1ATMCYP1A2PDE7AALDH1A1
SCHEMBL27668218 0.82 TDP1 (0.52) TDP1ATMCYP1A2PDE7AALDH1A1
SCHEMBL10507308 0.81 CYP1A2 (0.50) TDP1ATMCYP1A2PDE7AALDH1A1
SCHEMBL10507304 0.81 CYP1A2 (0.50) TDP1ATMCYP1A2PDE7AALDH1A1
SCHEMBL38661659 0.80 CYP1A2 (0.49) TDP1ATMCYP1A2ALDH1A1L3MBTL1
SCHEMBL23648164 0.80 TDP1 (0.53) TDP1ATMCYP1A2PDE7AALDH1A1

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
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
EP-1406891-B1 THIOCHROMENONES USED TO COMBAT PAINFUL CONDITIONS AND NEURODEGENERATIVE DISEASES BAYER HEALTHCARE AG (DE) 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
EP-1406891-A1 THIOCHROMENONES USED TO COMBAT PAINFUL CONDITIONS AND NEURODEGENERATIVE DISEASES Bayer HealthCare AG (DE) 2004-04-14 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
WO-2003053955-A1 THIOCHROMENONES USED TO COMBAT PAINFUL CONDITIONS AND NEURODEGENERATIVE DISEASES BAYER HEALTHCARE AG (DE) 2003-07-03 WO disclosed
US-4299992-A Process for the selective hydroxymethylation of nitrotoluenes REANAL FINOMVEGYSZERGYAR (HU) 1981-11-10 US 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-20040034005-A1 [1,4]Diazocino[7,8,1-hi]indole derivatives as antipsychotic and antiobesity agents HTR1A, HTR2C, HTR1D TDP1 1292/4885ATM 3530/4885CYP1A2 182/4885

“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.