SCHEMBL543644

SCHEMBL543644

O=C(OCc1ccc(Cl)cc1Cl)N1CCNCC1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ENPP2 Q13822 2/20 0.53
ATXN2 Q99700 1/20 0.53
L3MBTL1 Q9Y468 2/20 0.48
UGCG Q16739 1/20 0.47
KMT2A Q03164 3/20 0.46
MEN1 O00255 2/20 0.46
GAA P10253 1/20 0.46
TSHR P16473 1/20 0.45
CYP1A2 P05177 2/20 0.44
CYP2C19 P33261 2/20 0.44
CYP2D6 P10635 1/20 0.44
CYP2C9 P11712 1/20 0.44
PKM P14618 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
SLC6A4 P31645 1/20 0.44
INPPL1 O15357 1/20 0.44
MAPT P10636 1/20 0.43
HRH4 Q9H3N8 1/20 0.43
GALR3 O60755 1/20 0.43
CYP3A4 P08684 1/20 0.43

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 SCHEMBL4684572 0.99 ENPP2 (0.53) ENPP2ATXN2L3MBTL1UGCGKMT2A
SCHEMBL543229 0.87 HTR2C (0.52) ENPP2ATXN2KMT2AMEN1MAPT
SCHEMBL4678280 0.87 ALDH1A1 (0.47) ENPP2ATXN2L3MBTL1KMT2AMEN1
Hydrochloric Acid SCHEMBL4682111 0.86 GRIN2B (0.47) ENPP2ATXN2L3MBTL1KMT2AMEN1
Hydrochloric Acid SCHEMBL4682149 0.86 HTR2C (0.51) ENPP2ATXN2KMT2AMEN1MAPT
SCHEMBL542695 0.83 ALDH1A1 (0.54) ENPP2L3MBTL1KMT2AMEN1CYP1A2
Hydrochloric Acid SCHEMBL4684877 0.82 ALDH1A1 (0.53) ENPP2L3MBTL1KMT2AMEN1CYP1A2
SCHEMBL543619 0.82 HTR3E (0.50) KMT2AGAATSHRCYP2C19HRH4
SCHEMBL20827277 0.81 EPHX2 (0.63) ENPP2ATXN2CYP2C19CYP2C9MAPT
SCHEMBL148277 0.80 SCN5A (0.50) ENPP2ATXN2KMT2AMEN1CYP1A2

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 10 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
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 ENPP2 4317/4885ATXN2 2847/4885L3MBTL1 2739/4885
US-20040235859-A1 Novel piperazine derivatives CYP4B1, UGT1A1, CYP1B1 ENPP2 4317/4885ATXN2 2847/4885L3MBTL1 2739/4885

“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.