SCHEMBL2328458

SCHEMBL2328458

Brc1ccc2nn(CCN3CCCC3)cc2c1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MCHR1 Q99705 4/20 0.49
MAPT P10636 3/20 0.41
NPC1 O15118 1/20 0.41
ALDH1A1 P00352 1/20 0.41
HTT P42858 1/20 0.41
RAB9A P51151 1/20 0.41
HTR7 P34969 6/20 0.41
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
NPSR1 Q6W5P4 3/20 0.38
POLB P06746 1/20 0.38
L3MBTL1 Q9Y468 2/20 0.37
HDAC3 O15379 1/20 0.37
HDAC1 Q13547 1/20 0.37
HDAC2 Q92769 1/20 0.37
MAPK1 P28482 1/20 0.37
BCHE P06276 1/20 0.37
CNR1 P21554 1/20 0.37
CNR2 P34972 1/20 0.37
TSHR P16473 1/20 0.37

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
SCHEMBL23632804 0.89 HDAC3 (0.47) MCHR1MAPTALDH1A1HTTKMT2A
SCHEMBL29041989 0.85 MCHR1 (0.39) MCHR1MAPTNPC1ALDH1A1HTT
SCHEMBL4521756 0.82 MCHR1 (0.49) MCHR1HDAC3HDAC1HDAC2
SCHEMBL2076279 0.82 MCHR1 (0.49) MCHR1MAPTALDH1A1RAB9AMEN1
SCHEMBL5860787 0.81 MCHR1 (0.48) MCHR1MAPTALDH1A1RAB9AMEN1
SCHEMBL5860778 0.81 MCHR1 (0.73) MCHR1MAPTNPC1ALDH1A1HTT
SCHEMBL23632999 0.79 KDM4E (0.42) MCHR1NPC1ALDH1A1HTTMEN1
SCHEMBL23638498 0.79 KDM4E (0.42) MCHR1NPC1ALDH1A1HTTMEN1
SCHEMBL146444 0.78 HDAC8 (0.38) MAPTNPC1ALDH1A1HTTRAB9A
SCHEMBL31394603 0.78 HDAC8 (0.38) MAPTNPC1ALDH1A1HTTRAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8618132-B2 Alkyne compounds with MCH antagonistic activity and medicaments comprising these compounds BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2013-12-31 US disclosed
EP-1558578-B1 NOVEL ALKYNE COMPOUNDS HAVING AN MCH ANTAGONISTIC EFFECT AND MEDICAMENTS CONTAINING THESE COMPOUNDS BOEHRINGER INGELHEIM PHARMA (DE) 2013-03-13 EP disclosed
EP-2357173-A1 New alkyne compounds with MCH-antagonistic activity and medicaments containing them Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2011-08-17 EP disclosed
US-20090069282-A1 ALKYNE COMPOUNDS WITH MCH ANTAGONISTIC ACTIVITY AND MEDICAMENTS COMPRISING THESE COMPOUNDS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2009-03-12 US disclosed
US-7452911-B2 Alkyne compounds with MCH antagonistic activity and medicaments comprising these compounds BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2008-11-18 US disclosed
EP-1558578-A1 NOVEL ALKYNE COMPOUNDS HAVING AN MCH ANTAGONISTIC EFFECT AND MEDICAMENTS CONTAINING THESE COMPOUNDS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2005-08-03 EP disclosed
US-20040209865-A1 Alkyne compounds with MCH antagonistic activity and medicaments comprising these compounds BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-10-21 US disclosed
WO-2004039780-A1 NOVEL ALKYNE COMPOUNDS HAVING AN MCH ANTAGONISTIC EFFECT AND MEDICAMENTS CONTAINING THESE COMPOUNDS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-05-13 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-20090069282-A1 ALKYNE COMPOUNDS WITH MCH ANTAGONISTIC ACTIVITY AND MEDICAMENTS COMPRISING THESE COMPOUNDS MCHR1, MCHR2, GPR119 MCHR1 1/4885MAPT 4695/4885NPC1 1259/4885
US-20040209865-A1 Alkyne compounds with MCH antagonistic activity and medicaments comprising these compounds MCHR1, MCHR2, NPY1R MCHR1 1/4885MAPT 4593/4885NPC1 1008/4885

“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.