SCHEMBL4680459

SCHEMBL4680459

C[C@@H]1CNCCN1C(=O)OCc1ccc(OC(F)F)cc1

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 1/20 0.46
DPP4 P27487 1/20 0.40
HTR2A P28223 6/20 0.39
PDK1 Q15118 1/20 0.39
PDK2 Q15119 1/20 0.39
PDK3 Q15120 1/20 0.39
PDK4 Q16654 1/20 0.39
LMNA P02545 3/20 0.38
POLB P06746 1/20 0.38
ALDH1A1 P00352 2/20 0.38
ALKBH1 Q13686 1/20 0.36
HTT P42858 1/20 0.36
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
ACACB O00763 1/20 0.35

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
SCHEMBL4680452 1.00 HTR2C (0.46) HTR2CDPP4HTR2APDK1PDK2
Fumaric Acid SCHEMBL4678139 0.94 HTR2C (0.44) HTR2CDPP4HTR2APDK1PDK2
Fumaric Acid SCHEMBL4678144 0.94 HTR2C (0.44) HTR2CDPP4HTR2APDK1PDK2
Fumaric Acid SCHEMBL4678146 0.94 HTR2C (0.44) HTR2CDPP4HTR2APDK1PDK2
SCHEMBL905782 0.87 MEN1 (0.43) HTR2CDPP4HTR2ALMNAPOLB
SCHEMBL4684517 0.87 MEN1 (0.43) HTR2CDPP4HTR2ALMNAPOLB
SCHEMBL4681660 0.84 HTR2C (0.67) HTR2CHTR2ALMNAPOLBALDH1A1
SCHEMBL4680300 0.84 HTR2C (0.67) HTR2CHTR2ALMNAPOLBALDH1A1
SCHEMBL4680302 0.84 HTR2C (0.67) HTR2CHTR2ALMNAPOLBALDH1A1
SCHEMBL4332940 0.83 HTR2C (0.52) HTR2CDPP4PDK1PDK2PDK3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1343775-B1 PIPERAZINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2008-06-04 EP disclosed
US-7022707-B2 Piperazine derivatives HOFFMAN-LA ROCHE INC. (US) 2006-04-04 US disclosed
US-20040235859-A1 Novel piperazine derivatives ADAMS DAVID REGINALD (GB) 2004-11-25 US disclosed
EP-1343775-A2 PIPERAZINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-09-17 EP disclosed
US-20020143020-A1 Novel piperazine derivatives VERNALIS RESEARCH LIMITED (GB) 2002-10-03 US disclosed
WO-2002048124-A2 PIPERAZINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-06-20 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-20020143020-A1 Novel piperazine derivatives CYP4B1, UGT1A1, CYP1B1 HTR2C 289/4885DPP4 327/4885HTR2A 443/4885
US-20040235859-A1 Novel piperazine derivatives CYP4B1, UGT1A1, CYP1B1 HTR2C 289/4885DPP4 327/4885HTR2A 443/4885

“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.