SCHEMBL543007

SCHEMBL543007

O=C(OCc1cccc(C(F)(F)F)c1)N1CCNCC1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.54
KMT2A Q03164 2/20 0.54
PRKCA P17252 1/20 0.52
PRKCD Q05655 1/20 0.52
MMP1 P03956 1/20 0.52
MMP12 P39900 1/20 0.52
TACR1 P25103 1/20 0.49
ENPP2 Q13822 1/20 0.48
ATXN2 Q99700 1/20 0.48
LMNA P02545 1/20 0.48
MAPK1 P28482 1/20 0.48
RAB9A P51151 1/20 0.48
SLC6A4 P31645 1/20 0.48
ALDH1A1 P00352 2/20 0.47
HTR3E A5X5Y0 1/20 0.47
HTR3B O95264 1/20 0.47
HTR1D P28221 1/20 0.47
HTR2C P28335 1/20 0.47
HTR3A P46098 1/20 0.47
HTR3D Q70Z44 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
Hydrochloric Acid SCHEMBL4680832 0.99 MEN1 (0.53) MEN1KMT2APRKCAPRKCDMMP1
SCHEMBL28032629 0.87 KMT2A (0.64) MEN1KMT2APRKCAPRKCDMMP1
SCHEMBL543034 0.87 TACR1 (0.47) TACR1ENPP2ATXN2SLC6A4SIGMAR1
SCHEMBL542664 0.84 ENPP2 (0.52) MEN1KMT2AMMP1MMP12TACR1
Hydrochloric Acid SCHEMBL4681490 0.83 ENPP2 (0.51) MEN1KMT2AMMP1MMP12TACR1
SCHEMBL543253 0.83 FNTA (0.54) MEN1KMT2ATACR1ENPP2RAB9A
SCHEMBL5546101 0.82 LMNA (0.51) MEN1KMT2APRKCAPRKCDMMP1
SCHEMBL543663 0.81 ENPP2 (0.55) TACR1ENPP2ATXN2SLC6A4
Trifluoroacetic Acid SCHEMBL31505483 0.81 MEN1 (0.57) MEN1KMT2AENPP2ATXN2RAB9A
SCHEMBL542956 0.81 ENPP2 (0.53) MEN1KMT2AMMP1MMP12TACR1

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
EP-2414330-A2 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS Merck Patent GmbH (DE) 2012-02-08 EP claimed
WO-2010115491-A2 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS MERCK PATENT GMBH (DE) 2010-10-14 WO claimed
EP-2414330-A2 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS Merck Patent GmbH (DE) 2012-02-08 EP disclosed
WO-2010115491-A2 PIPERIDINE AND PIPERAZINE DERIVATIVES AS AUTOTAXIN INHIBITORS MERCK PATENT GMBH (DE) 2010-10-14 WO disclosed
EP-1343775-B1 PIPERAZINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2008-06-04 EP disclosed
CN-1277824-C Piperazine derivatives HOFFMANN LA ROCHE (CH) 2006-10-04 CN 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
CN-1533382-A Piperazine derivatives - 2004-09-29 CN 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 MEN1 1694/4885KMT2A 1046/4885PRKCA 3870/4885
US-20040235859-A1 Novel piperazine derivatives CYP4B1, UGT1A1, CYP1B1 MEN1 1694/4885KMT2A 1046/4885PRKCA 3870/4885

“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.