SCHEMBL4420113

SCHEMBL4420113

CNS(=O)(=O)c1ccc(OCC(C)C)c(C(=O)O)c1

nearest known ligand 0.47

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
S1PR3 Q99500 1/20 0.47
MAPK1 P28482 2/20 0.46
XDH P47989 1/20 0.43
SLC22A12 Q96S37 1/20 0.43
LMNA P02545 2/20 0.42
RAB9A P51151 1/20 0.42
SYK P43405 1/20 0.42
DHODH Q02127 2/20 0.41
PTGDR2 Q9Y5Y4 1/20 0.41
TSHR P16473 1/20 0.41
WDR5 P61964 2/20 0.40
SLC6A9 P48067 1/20 0.40
KAT6A Q92794 1/20 0.40
KDM4E B2RXH2 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39

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
SCHEMBL4421816 0.88 LMNA (0.40) MAPK1LMNARAB9APTGDR2TSHR
SCHEMBL2828683 0.85 LMNA (0.51) S1PR3MAPK1XDHSLC22A12LMNA
SCHEMBL3873090 0.85 MAPK1 (0.56) S1PR3MAPK1LMNARAB9ATSHR
SCHEMBL3874483 0.82 MAPK1 (0.46) S1PR3MAPK1LMNATSHRSLC6A9
SCHEMBL5038257 0.82 S1PR3 (0.53) S1PR3MAPK1LMNARAB9APTGDR2
SCHEMBL5042053 0.82 S1PR3 (0.47) S1PR3MAPK1LMNARAB9APTGDR2
SCHEMBL3871422 0.81 ALDH1A1 (0.51) S1PR3MAPK1KDM4E
SCHEMBL3878089 0.80 MAPK1 (0.62) MAPK1TSHRKDM4ENPSR1
SCHEMBL14323535 0.80 CA1 (0.48) XDHLMNA
SCHEMBL5043166 0.80 S1PR3 (0.45) S1PR3MAPK1XDHSLC22A12SYK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-104211635-A Piperidine compounds, and preparation method, pharmaceutical compositions and use thereof SHANGHAI INST MATERIA MEDICA 2014-12-17 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
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 S1PR3 3052/4885MAPK1 3199/4885XDH 1547/4885
US-20080119486-A1 BENZOYL-PIPERAZINE DERIVATIVES SLC1A2, SLC18A2, SLC6A7 S1PR3 3052/4885MAPK1 3199/4885XDH 1547/4885

“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.