SCHEMBL4588796

SCHEMBL4588796

CNC(=O)C1CCC(c2ccccc2)C1

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AKR1C3 P42330 1/20 0.67
AKR1C1 Q04828 1/20 0.67
NPC1 O15118 1/20 0.46
RAB9A P51151 1/20 0.46
DEGS1 O15121 1/20 0.46
KDM1A O60341 2/20 0.44
ALDH1A1 P00352 2/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
SLC6A2 P23975 1/20 0.41
LIPG Q9Y5X9 1/20 0.40
HDAC4 P56524 1/20 0.40
MCHR1 Q99705 1/20 0.40
USP2 O75604 1/20 0.40
ALOX15 P16050 1/20 0.40
PDE4A P27815 1/20 0.39
PDE4B Q07343 1/20 0.39
PDE4C Q08493 1/20 0.39
PDE4D Q08499 1/20 0.39
MEN1 O00255 1/20 0.39
GAA P10253 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
SCHEMBL4588790 0.83 AKR1C3 (0.67) AKR1C3AKR1C1NPC1RAB9ADEGS1
SCHEMBL3543298 0.81 AKR1C3 (0.69) AKR1C3AKR1C1NPC1RAB9AALDH1A1
SCHEMBL24434987 0.81 AKR1C3 (0.69) AKR1C3AKR1C1NPC1RAB9AALDH1A1
SCHEMBL26144401 0.80 AKR1C3 (1.00) AKR1C3AKR1C1NPC1RAB9ADEGS1
SCHEMBL17811172 0.80 AKR1C3 (1.00) AKR1C3AKR1C1NPC1RAB9ADEGS1
SCHEMBL1073107 0.80 AKR1C3 (1.00) AKR1C3AKR1C1NPC1RAB9ADEGS1
SCHEMBL26144374 0.80 AKR1C3 (0.58) AKR1C3AKR1C1NPC1RAB9ADEGS1
SCHEMBL28625883 0.78 AKR1C3 (0.78) AKR1C3AKR1C1NPC1RAB9AALDH1A1
SCHEMBL24924047 0.77 AKR1C3 (0.73) AKR1C3AKR1C1NPC1RAB9ADEGS1
Bicarbonate SCHEMBL7572186 0.76 AKR1C3 (0.70) AKR1C3AKR1C1NPC1RAB9AALDH1A1

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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080269247-A1 Chemokine Inhibiting Piperazine Derivatives and Their Use to Treat Myocarditis BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2008-10-30 US disclosed
US-20080119471-A1 Piperazine urea derivatives for the treatment of endometriosis BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2008-05-22 US disclosed
US-7268140-B2 Piperazine derivatives and their use as anti-inflammatory agents SCHERING AG (DE) 2007-09-11 US disclosed
EP-1727526-A2 PIPERAZINE UREA DERIVATIVES FOR THE TREATMENT OF ENDOMETRIOSIS Schering Aktiengesellschaft (DE) 2006-12-06 EP disclosed
EP-1713483-A1 CHEMOKINE INHIBITING PIPERAZINE DERIVATIVES AND THEIR USE TO TREAT MULTIPLE MYELOMA Schering Aktiengesellschaft (DE) 2006-10-25 EP disclosed
US-20060135487-A1 Piperazine derivatives and their use as anti-inflammatory agents BAUMAN JOHN G 2006-06-22 US disclosed
EP-1660089-A1 CHEMOKINE INHIBITING PIPERAZINE DERIVATIVES AND THEIR USE TO TREAT MYOCARDITIS SCHERING AKTIENGESELLSCHAFT (DE) 2006-05-31 EP disclosed
US-6977258-B2 Piperazine derivatives and their use as anti-inflammatory agents SCHERING AKTIENGESELLSCHAFT (DE) 2005-12-20 US disclosed
US-6972290-B2 Piperazine derivatives and their use as anti-inflammatory agents SCHERING AKTIENGESELLSCHAFT (DE) 2005-12-06 US disclosed
WO-2005079769-A2 PIPERAZINE DERIVATIVES FOR THE TREATMENT OF ENDOMETRIOSIS SCHERING AKTIENGESELLSCHAFT (DE) 2005-09-01 WO disclosed
US-6573266-B1 Compounds used for treating multitiple sclerosis and encephalomyelitis SCHERING AKTIENGESELLSCHAFT (DE) 2003-06-03 US disclosed
US-6555537-B2 Inhibit activity of chemokines, macrophage inflammatory protein-1 (MIP-1 alpha) and RANTES; 1-((4-chlorophenoxy)methyl)-carbonyl-2-methyl-4-(4-fluorobenzyl)piperazine for example SCHERING AKTIENGESELLSCHAFT (DE) 2003-04-29 US disclosed
US-6541476-B1 Treating multiple sclerosis or encephalomyelitis in a human SCHERING AKTIENGESELLSCHAFT (DE) 2003-04-01 US disclosed
US-6534509-B1 Derivatives are useful as anti-inflammatory agents. This invention is also directed to pharmacetutical compostions for inflammation SCHERING AKTIENGESELLSCHAFT (DE) 2003-03-18 US disclosed
EP-0988292-B1 PIPERAZINE DERIVATIVES AND THEIR USE AS ANTI-INFLAMMATORY AGENTS SCHERING AG (DE) 2003-02-12 EP disclosed
US-20020177598-A1 Piperazine derivatives and their use as anti-inflammatory agents SCHERING AKTIENGSCHELLSCHAFT 2002-11-28 US disclosed
EP-1254899-A2 Piperazine derivatives and their use as anti-inflammatory agents Schering Aktiengesellschaft (DE) 2002-11-06 EP disclosed
US-6207665-B1 TO TREAT INFLAMMATORY DISORDERS IN HUMANS SCHERING AKTIENGESELLSCHAFT (DE) 2001-03-27 US disclosed
EP-0988292-A2 PIPERAZINE DERIVATIVES AND THEIR USE AS ANTI-INFLAMMATORY AGENTS SCHERING AKTIENGESELLSCHAFT (DE) 2000-03-29 EP disclosed
WO-1998056771-A2 PIPERAZINE DERIVATIVES AND THEIR USE AS ANTI-INFLAMMATORY AGENTS SCHERING AKTIENGESELLSCHAFT (DE) 1998-12-17 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 (4 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-20060135487-A1 Piperazine derivatives and their use as anti-inflammatory agents IL5, PTGES2, PTGES AKR1C3 933/4885AKR1C1 1734/4885NPC1 970/4885
US-20080269247-A1 Chemokine Inhibiting Piperazine Derivatives and Their Use to Treat Myocarditis CCL2, CCR2, CXCL10 AKR1C3 1582/4885AKR1C1 1909/4885NPC1 2797/4885
US-20020177598-A1 Piperazine derivatives and their use as anti-inflammatory agents IL5, PTGES2, PTGES AKR1C3 933/4885AKR1C1 1734/4885NPC1 970/4885
US-20080119471-A1 Piperazine urea derivatives for the treatment of endometriosis ESR2, GPER1, SLC14A1 AKR1C3 2870/4885AKR1C1 2801/4885NPC1 3725/4885

“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.