SCHEMBL4430952

SCHEMBL4430952

O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccc(F)cc1

nearest known ligand 0.66

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HSPB1 P04792 5/20 0.66
PYGL P06737 3/20 0.52
MEN1 O00255 2/20 0.50
KMT2A Q03164 2/20 0.50
PYGM P11217 2/20 0.50
CTSV O60911 2/20 0.50
CTSL P07711 2/20 0.50
MAPT P10636 3/20 0.48
ALDH1A1 P00352 2/20 0.48
LMNA P02545 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
TDP1 Q9NUW8 1/20 0.48
CRHBP P24387 1/20 0.47
CRHR2 Q13324 1/20 0.47
PDE7A Q13946 1/20 0.47
KDM4E B2RXH2 1/20 0.47
SRD5A2 P31213 1/20 0.47

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
SCHEMBL5214063 0.87 MAPT (0.57) MEN1KMT2ACTSVCTSLMAPT
SCHEMBL9097065 0.86 PDE7A (0.53) HSPB1MEN1KMT2ACTSVCTSL
SCHEMBL6590677 0.86 CTSV (0.67) MEN1KMT2ACTSVCTSLMAPT
SCHEMBL17820684 0.84 HSPB1 (0.51) HSPB1PYGLPYGMCTSVCTSL
SCHEMBL7010407 0.83 CTSV (0.47) HSPB1MEN1KMT2ACTSVCTSL
SCHEMBL17820300 0.83 HSPB1 (0.50) HSPB1PYGLKMT2APYGMCTSV
SCHEMBL4421204 0.82 HSPB1 (0.57) HSPB1MEN1KMT2AMAPTALDH1A1
SCHEMBL21177892 0.82 HSPB1 (0.77) HSPB1MEN1KMT2AMAPTALDH1A1
SCHEMBL4445272 0.82 PTGER4 (0.59) HSPB1KDM4E
SCHEMBL21904820 0.81 HSPB1 (0.71) HSPB1MEN1KMT2AMAPTALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-1867554-B Piperazine with ortho-substituted phenyl and its use as GLYT1 inhibitors HOFFMANN LA ROCHE 2011-07-06 CN disclosed
US-7605163-B2 Benzoyl-piperazine derivatives HOFFMANN-LA ROCHE INC. (US) 2009-10-20 US disclosed
US-20080119486-A1 BENZOYL-PIPERAZINE DERIVATIVES JOLIDON SYNESE 2008-05-22 US disclosed
US-7319099-B2 Such as 1-{3-fluoro-4-[4-(2-isopropoxy-5-methanesulfonyl benzoyl)-piperazin-1-yl]-phenyl}-ethanone for treatment of psychoses, pain, neurodegenerative disfunction in memory and learning, schizophrenia, dementia, attention deficit disorders, or Alzheimer's disease HOFFMANN-LA ROCHE INC. (US) 2008-01-15 US disclosed
EP-1656361-B1 PIPERAZINE WITH OR-SUBSTITUTED PHENYL GROUP AND THEIR USE AS GLYT1 INHIBITORS HOFFMANN LA ROCHE (CH) 2008-01-02 EP disclosed
CN-1867554-A Piperazine with ortho-substituted phenyl and its use as GLYT1 inhibitors HOFFMANN LA ROCHE (CH) 2006-11-22 CN disclosed
EP-1656361-A1 PIPERAZINE WITH OR-SUBSTITUTED PHENYL GROUP AND THEIR USE AS GLYT1 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2006-05-17 EP disclosed
US-20050209241-A1 Benzoyl-piperazine derivatives HOFFMANN-LA ROCHE INC. 2005-09-22 US disclosed
WO-2005014563-A1 PIPERAZINE WITH OR-SUBSTITUTED PHENYL GROUP AND THEIR USE AS GLYT1 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2005-02-17 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-20050209241-A1 Benzoyl-piperazine derivatives SLC1A2, SLC18A2, SLC6A7 HSPB1 1336/4885PYGL 2334/4885MEN1 4806/4885
US-20080119486-A1 BENZOYL-PIPERAZINE DERIVATIVES SLC1A2, SLC18A2, SLC6A7 HSPB1 1336/4885PYGL 2334/4885MEN1 4806/4885

“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.