SCHEMBL82691

SCHEMBL82691

O=C(C=Cc1cccnc1)NCCCCN1CCC(=C2c3ccccc3CSc3sccc32)CC1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DRD3 P35462 9/20 0.51
DRD2 P14416 8/20 0.51
JAK2 O60674 1/20 0.45
LMNA P02545 1/20 0.45
HTT P42858 1/20 0.45
NAMPT P43490 3/20 0.44
CYP3A4 P08684 1/20 0.43
CYP2C9 P11712 1/20 0.43
HDAC3 O15379 6/20 0.42
HDAC1 Q13547 6/20 0.42
HDAC6 Q9UBN7 3/20 0.42
ALOX5 P09917 1/20 0.42
HDAC2 Q92769 4/20 0.41
HDAC4 P56524 1/20 0.41
HDAC7 Q8WUI4 1/20 0.41
HDAC10 Q969S8 1/20 0.41
HDAC11 Q96DB2 1/20 0.41
HDAC8 Q9BY41 1/20 0.41
HDAC9 Q9UKV0 1/20 0.41
HDAC5 Q9UQL6 1/20 0.41

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
SCHEMBL3079984 1.00 DRD3 (0.51) DRD3DRD2JAK2LMNAHTT
SCHEMBL83394 0.83 DRD3 (0.46) DRD3DRD2JAK2LMNAHTT
SCHEMBL8131101 0.74 LMNA (0.53) DRD3DRD2JAK2LMNAHTT
SCHEMBL5729262 0.73 LMNA (0.52) DRD3DRD2JAK2LMNAHTT
SCHEMBL3074410 0.73 DRD2 (0.73) DRD3DRD2NAMPTCYP3A4CYP2C9
SCHEMBL82842 0.73 DRD2 (0.73) DRD3DRD2NAMPTCYP3A4CYP2C9
SCHEMBL5729939 0.73 DRD3 (0.69) DRD3DRD2JAK2LMNAHTT
SCHEMBL3081179 0.72 DRD2 (0.58) DRD3DRD2NAMPTCYP3A4CYP2C9
SCHEMBL3081182 0.72 DRD2 (0.58) DRD3DRD2NAMPTCYP3A4CYP2C9
SCHEMBL3073890 0.72 DRD2 (0.72) DRD3DRD2NAMPTCYP3A4CYP2C9

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 16 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
WO-1999053920-A1 USE OF VITAMIN PP COMPOUNDS KLINGE PHARMA GMBH (DE) 1999-10-28 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 DRD3 4289/4885DRD2 4023/4885JAK2 4633/4885

“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.