SCHEMBL81424

SCHEMBL81424

O=C(CCc1cccnc1)NCCC1CCN(CCCC(O)c2ccccc2)CC1

nearest known ligand 0.54

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ACHE P22303 5/20 0.48
MAOA P21397 1/20 0.48
MAOB P27338 1/20 0.48
SLC6A2 P23975 1/20 0.48
SLC6A3 Q01959 1/20 0.48
CHRM4 P08173 2/20 0.47
LTA4H P09960 1/20 0.47
EPHX2 P34913 1/20 0.47
LMNA P02545 1/20 0.47
BCHE P06276 3/20 0.46
C3AR1 Q16581 1/20 0.45
CYP1A2 P05177 1/20 0.45
CYP3A4 P08684 1/20 0.45
CYP2C9 P11712 1/20 0.45
CYP2C19 P33261 1/20 0.45

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
SCHEMBL82729 0.88 ALDH1A1 (0.54) ACHEMAOAMAOBCHRM4LTA4H
SCHEMBL82115 0.87 CYP1A2 (0.55) ACHEMAOAMAOBCHRM4LTA4H
SCHEMBL82572 0.84 ACHE (0.65) ACHEMAOAMAOBCHRM4LTA4H
SCHEMBL5557428 0.84 DRD2 (0.48) SLC6A2SLC6A3LTA4HLMNAC3AR1
SCHEMBL83847 0.83 LMNA (0.51) ACHEMAOAMAOBCHRM4EPHX2
SCHEMBL6776561 0.82 LTA4H (0.50) ACHEMAOAMAOBCHRM4LTA4H
SCHEMBL83930 0.80 LMNA (0.49) EPHX2LMNAC3AR1CYP1A2CYP3A4
SCHEMBL83006 0.80 ACHE (0.57) ACHEMAOAMAOBCHRM4LTA4H
SCHEMBL81910 0.79 PTAFR (0.50) EPHX2LMNAC3AR1CYP1A2CYP3A4
SCHEMBL82837 0.79 PTAFR (0.53) CHRM4EPHX2LMNAC3AR1

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-1079832-B1 USE OF VITAMIN PP COMPOUNDS KLINGE CO CHEM PHARM FAB (DE) 2005-11-30 EP claimed
US-20040029861-A1 Use of pyridyl alkane, pyridyl alkene and/or pyridyl alkine acid amides in the treatment of tumors or for immunosuppression KLINGE PHARMA GMBH 2004-02-12 US claimed
EP-0912176-B1 USE OF PYRIDYL ALKANE, PYRIDYL ALKENE AND/OR PYRIDYL ALKINE ACID AMIDES IN THE TREATMENT OF TUMORS OR FOR IMMUNOSUPPRESSION FUJISAWA DEUTSCHLAND GMBH (DE) 2002-09-25 EP 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-1079832-B1 USE OF VITAMIN PP COMPOUNDS KLINGE CO CHEM PHARM FAB (DE) 2005-11-30 EP disclosed
EP-0912176-B1 USE OF PYRIDYL ALKANE, PYRIDYL ALKENE AND/OR PYRIDYL ALKINE ACID AMIDES IN THE TREATMENT OF TUMORS OR FOR IMMUNOSUPPRESSION FUJISAWA DEUTSCHLAND GMBH (DE) 2002-09-25 EP disclosed
US-6451816-B1 Use of pyridyl alkane, pyridyl alkene and/or pyridyl alkine acid amides in the treatment of tumors or for immunosuppression KLINGE PHARMA GMBH (DE) 2002-09-17 US disclosed
EP-1079832-A1 USE OF VITAMIN PP COMPOUNDS Klinge Pharma GmbH (DE) 2001-03-07 EP disclosed
WO-1999053920-A1 USE OF VITAMIN PP COMPOUNDS KLINGE PHARMA GMBH (DE) 1999-10-28 WO disclosed
EP-0912176-A1 USE OF PYRIDYL ALKANE, PYRIDYL ALKENE AND/OR PYRIDYL ALKINE ACID AMIDES IN THE TREATMENT OF TUMORS OR FOR IMMUNOSUPPRESSION Klinge Pharma GmbH (DE) 1999-05-06 EP disclosed
WO-1997048397-A1 USE OF PYRIDYL ALKANE, PYRIDYL ALKENE AND/OR PYRIDYL ALKINE ACID AMIDES IN THE TREATMENT OF TUMORS OR FOR IMMUNOSUPPRESSION KLINGE PHARMA GMBH (DE) 1997-12-24 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 (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-20040029861-A1 Use of pyridyl alkane, pyridyl alkene and/or pyridyl alkine acid amides in the treatment of tumors or for immunosuppression ALK, IDO1, PDXK ACHE 4321/4885MAOA 1130/4885MAOB 1275/4885
US-20100227896-A1 USE OF VITAMIN PP COMPOUNDS PNPO, NAMPT, NAPRT ACHE 2062/4885MAOA 308/4885MAOB 668/4885

“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.