SCHEMBL564859

SCHEMBL564859

[C]1=Nc2ccccc2CS1

nearest known ligand 0.37

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 2/20 0.37
RAB9A P51151 2/20 0.37
KMT2A Q03164 2/20 0.37
MEN1 O00255 1/20 0.37
POLB P06746 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
TRPA1 O75762 1/20 0.35
LMNA P02545 1/20 0.33
TP53 P04637 1/20 0.33
PKM P14618 1/20 0.33
NFKB1 P19838 1/20 0.33
NFKB2 Q00653 1/20 0.33
RELA Q04206 1/20 0.33
NOS3 P29474 1/20 0.32
NOS1 P29475 1/20 0.32
NOS2 P35228 1/20 0.32
CYP1A2 P05177 1/20 0.31

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
SCHEMBL1255973 0.65
SCHEMBL819265 0.65
SCHEMBL334119 0.64 TRPA1 (0.42) NPC1RAB9ASMN1; SMN2TRPA1NOS3
SCHEMBL1920482 0.64 NOS3 (0.39) NPC1RAB9AKMT2AMEN1TRPA1
SCHEMBL8351216 0.64 TRPA1 (0.38) NPC1RAB9AKMT2AMEN1SMN1; SMN2
SCHEMBL449772 0.62 NPC1 (0.38) NPC1RAB9AKMT2AMEN1POLB
SCHEMBL224492 0.62 NOS3 (0.42) NPC1RAB9AKMT2AMEN1SMN1; SMN2
SCHEMBL4909272 0.62 TRPA1 (0.41) NPC1RAB9AKMT2AMEN1POLB
SCHEMBL7439508 0.62 NOS3 (0.33) KMT2AMEN1TRPA1LMNANOS3
SCHEMBL16759 0.61 MAOA (0.34) NPC1RAB9ATRPA1LMNANOS3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8034941-B2 Imidazopyridazinone and imidazopyridone derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-10-11 US claimed
EP-2228375-A1 New xanthin derivatives, their production and utilisation as medicine Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2010-09-15 EP claimed
US-20100144703-A1 XANTHINE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-06-10 US claimed
EP-1562946-B1 NOVEL XANTHINE DERIVATIVES, THE PRODUCTION AND THE USE THEREOF IN THE FORM OF DRUGS BOEHRINGER INGELHEIM PHARMA (DE) 2010-05-26 EP claimed
US-20090258856-A1 IMIDAZOPYRIDAZINONE AND IMIDAZOPYRIDONE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-10-15 US claimed
US-7566707-B2 Imidazopyridazinone and imidazopyridone derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-07-28 US claimed
US-7482337-B2 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2009-01-27 US claimed
EP-1641799-B1 IMIDAZO-PYRIDAZINONE DERIVATIVES AND IMIDAZO-PYRIDONE DERIVATIVES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INT (DE) 2008-03-12 EP claimed
EP-1420644-B1 SUBSTITUTED PROPARGYLAMINES BAYER CROPSCIENCE SA (FR) 2006-05-31 EP claimed
EP-1562946-A1 NOVEL XANTHINE DERIVATIVES, THE PRODUCTION AND THE USE THEREOF IN THE FORM OF DRUGS Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2005-08-17 EP claimed
US-20050026921-A1 New imidazopyridazinone and imidazopyridone derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-02-03 US claimed
US-20040138214-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-07-15 US claimed
WO-2004041820-A1 NOVEL XANTHINE DERIVATIVES, THE PRODUCTION AND THE USE THEREOF IN THE FORM OF DRUGS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-05-21 WO claimed
US-9108941-B2 Griseofulvin analogues for the treatment of cancer by inhibition of centrosomal clustering DEUTSCHES KREBSFORSCHUNGSZENTRUM STIFTUNG DES OEFFENTLICHEN RECHTS (DE) 2015-08-18 US disclosed
US-20120035200-A1 GRISEOFULVIN ANALOGUES FOR THE TREATMENT OF CANCER BY INHIBITION OF CENTROSOMAL CLUSTERING DEUTSCHES KREBSFORSCHUNGSZENTRUM STIFTUNG DES OFFENTLICHEN RECHTS (DE) 2012-02-09 US disclosed
US-8034941-B2 Imidazopyridazinone and imidazopyridone derivatives, the preparation thereof and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-10-11 US disclosed
EP-0528245-A1 Alpha-arylacrylic and derivatives, their preparation and their use as pesticides and fungicides BASF Aktiengesellschaft (DE) 1993-02-24 EP disclosed
EP-0513580-A2 Alpha-phenyl-acrylic acid derivatives, process for their preparation and their use as parasiticides and fungicides BASF Aktiengesellschaft (DE) 1992-11-19 EP disclosed
EP-0462813-A2 Bicyclic pyran derivatives and their use as inhibitors of 5-lipoxygenase ZENECA LIMITED (GB) 1991-12-27 EP disclosed
EP-0378308-A1 Acrylate fungicides AgrEvo UK Limited (GB) 1990-07-18 EP 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 (5 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-20040138214-A1 Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP7, DPP3 NPC1 1980/4885RAB9A 3425/4885KMT2A 3970/4885
US-20090258856-A1 IMIDAZOPYRIDAZINONE AND IMIDAZOPYRIDONE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP4, DPP3, DPP7 NPC1 3905/4885RAB9A 3493/4885KMT2A 2749/4885
US-20100144703-A1 XANTHINE DERIVATIVES, THE PREPARATION THEREOF AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS DPP4, DPP7, DPP3 NPC1 2618/4885RAB9A 3652/4885KMT2A 3711/4885
US-20120035200-A1 GRISEOFULVIN ANALOGUES FOR THE TREATMENT OF CANCER BY INHIBITION OF CENTROSOMAL CLUSTERING CEP170, CSPP1, NUMA1 NPC1 434/4885RAB9A 1799/4885KMT2A 3535/4885
US-20050026921-A1 New imidazopyridazinone and imidazopyridone derivatives, the preparation thereof and their use as pharmaceutical compositions DPP4, DPP3, DPP7 NPC1 4069/4885RAB9A 3396/4885KMT2A 2813/4885

“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.