SCHEMBL88313

SCHEMBL88313

O=C(/C=C\c1cccnc1)NCCCCN1CCC(c2c[nH]c3ccccc23)CC1

nearest known ligand 0.81

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CCR2 P41597 20/20 0.81
HTR1A P08908 1/20 0.58
DRD2 P14416 1/20 0.58
HTR1B P28222 1/20 0.58
HTR2A P28223 1/20 0.58
HTR2C P28335 1/20 0.58
HTR1E P28566 1/20 0.58
HTR1F P30939 1/20 0.58
HTR7 P34969 1/20 0.58
DRD3 P35462 1/20 0.58
HTR2B P41595 1/20 0.58
HTR6 P50406 1/20 0.58
CCR5 P51681 1/20 0.58

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
SCHEMBL88314 1.00 CCR2 (0.81) CCR2HTR1ADRD2HTR1BHTR2A
SCHEMBL6270127 0.86 CCR2 (0.59) CCR2DRD2DRD3
SCHEMBL3079779 0.83 DRD3 (0.62) CCR2DRD2DRD3
SCHEMBL83120 0.83 DRD3 (0.62) CCR2DRD2DRD3
SCHEMBL6267972 0.79 DRD3 (0.57) CCR2DRD2DRD3
SCHEMBL6267971 0.79 DRD3 (0.57) CCR2DRD2DRD3
SCHEMBL6264932 0.79 DRD2 (0.51) CCR2DRD2DRD3
SCHEMBL5728959 0.79 CCR2 (0.71) CCR2
SCHEMBL5728952 0.79 CCR2 (0.71) CCR2
SCHEMBL6264935 0.79 DRD2 (0.51) CCR2DRD2DRD3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4607319-B2 2011-01-05 JP claimed
US-20100227896-A1 USE OF VITAMIN PP COMPOUNDS ASTELLAS DEUTSCHLAND GMBH (DE) 2010-09-09 US claimed
EP-1044197-B1 PIPERIDINYL-SUBSTITUTED PYRIDYLALKANE, ALKENE AND ALKYNE CARBOXAMIDES AS CYTOSTATIC AGENTS AND IMMUNOSUPPRESSANTS ASTELLAS PHARMA GMBH (DE) 2006-04-19 EP claimed
EP-1079832-B1 USE OF VITAMIN PP COMPOUNDS KLINGE CO CHEM PHARM FAB (DE) 2005-11-30 EP claimed
US-6593344-B1 These substances have especially high cytostatic activities and pronounced immunosuppressive properties which make them suitable for therapeutic treatment in broad tumor spectrum and autoimmune diseases KLINGE PHARMA GMBH (DE) 2003-07-15 US claimed
JP-2002512190-A 2002-04-23 JP claimed
EP-1079832-A1 USE OF VITAMIN PP COMPOUNDS Klinge Pharma GmbH (DE) 2001-03-07 EP claimed
EP-1044197-A2 NEW PIPERIDINYL-SUBSTITUTED PYRIDYLALKANE, ALKENE AND ALKINE CARBOXAMIDES Klinge Pharma GmbH (DE) 2000-10-18 EP claimed
WO-1999053920-A1 USE OF VITAMIN PP COMPOUNDS KLINGE PHARMA GMBH (DE) 1999-10-28 WO claimed
WO-1999031060-A2 PIPERIDINYL-SUBSTITUTED PYRIDYLALKANE, ALKENE AND ALKINE CARBOXAMIDES AS CYTOSTATICS AND IMMUNESUPPRESSANTS KLINGE PHARMA GMBH (DE) 1999-06-24 WO claimed
US-20100227896-A1 USE OF VITAMIN PP COMPOUNDS ASTELLAS DEUTSCHLAND GMBH (DE) 2010-09-09 US disclosed
EP-1044197-B1 PIPERIDINYL-SUBSTITUTED PYRIDYLALKANE, ALKENE AND ALKYNE CARBOXAMIDES AS CYTOSTATIC AGENTS AND IMMUNOSUPPRESSANTS ASTELLAS PHARMA GMBH (DE) 2006-04-19 EP disclosed
EP-1079832-B1 USE OF VITAMIN PP COMPOUNDS KLINGE CO CHEM PHARM FAB (DE) 2005-11-30 EP disclosed
US-6593344-B1 These substances have especially high cytostatic activities and pronounced immunosuppressive properties which make them suitable for therapeutic treatment in broad tumor spectrum and autoimmune diseases KLINGE PHARMA GMBH (DE) 2003-07-15 US disclosed
EP-1079832-A1 USE OF VITAMIN PP COMPOUNDS Klinge Pharma GmbH (DE) 2001-03-07 EP disclosed
EP-1044197-A2 NEW PIPERIDINYL-SUBSTITUTED PYRIDYLALKANE, ALKENE AND ALKINE CARBOXAMIDES Klinge Pharma GmbH (DE) 2000-10-18 EP disclosed
WO-1999053920-A1 USE OF VITAMIN PP COMPOUNDS KLINGE PHARMA GMBH (DE) 1999-10-28 WO disclosed
WO-1999031060-A2 PIPERIDINYL-SUBSTITUTED PYRIDYLALKANE, ALKENE AND ALKINE CARBOXAMIDES AS CYTOSTATICS AND IMMUNESUPPRESSANTS KLINGE PHARMA GMBH (DE) 1999-06-24 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 (1 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-20100227896-A1 USE OF VITAMIN PP COMPOUNDS PNPO, NAMPT, NAPRT CCR2 4774/4885HTR1A 3335/4885DRD2 4023/4885

“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.