SCHEMBL2321896

SCHEMBL2321896

O=[N+]([O-])c1cc(-c2ccc(Cl)cc2)cnc1Br

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.42
MAPK1 P28482 1/20 0.42
MAPT P10636 5/20 0.42
LMNA P02545 3/20 0.42
HPGD P15428 2/20 0.42
KDM4E B2RXH2 1/20 0.42
ALDH1A1 P00352 1/20 0.42
DHFR P00374 1/20 0.41
INPPL1 O15357 1/20 0.40
PDGFRB P09619 1/20 0.39
PDGFRA P16234 1/20 0.39
MEN1 O00255 3/20 0.39
KMT2A Q03164 3/20 0.39
POLB P06746 2/20 0.39
TDP1 Q9NUW8 2/20 0.39
SMN1; SMN2 Q16637 2/20 0.38
AHR P35869 1/20 0.38
MAP4K4 O95819 1/20 0.38
PDE7A Q13946 2/20 0.38
PDE7B Q9NP56 2/20 0.38

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
SCHEMBL28882711 0.84 TSHR (0.44) TSHRMAPK1MAPTLMNAHPGD
SCHEMBL11238107 0.83 MAPT (0.43) MAPTKDM4EALDH1A1PDGFRBPDGFRA
SCHEMBL2981349 0.81 INPPL1 (0.57) TSHRMAPK1MAPTLMNAALDH1A1
SCHEMBL2325803 0.81 MAP4K4 (0.43) TSHRMAPK1MAPTLMNAHPGD
SCHEMBL126682 0.80 TSHR (0.41) TSHRMAPK1ALDH1A1POLBAHR
SCHEMBL5033872 0.78 MAPT (0.42) MAPK1MAPTLMNAALDH1A1DHFR
SCHEMBL4476412 0.78 AHR (0.48) MAPTKDM4EALDH1A1PDGFRBPDGFRA
SCHEMBL2324810 0.75 PIK3CD (0.51) MAP4K4
SCHEMBL4477476 0.74 MAP4K4 (0.45) MAPTKDM4EALDH1A1PDGFRBPDGFRA
SCHEMBL16861996 0.74 MAPK1 (0.41) TSHRMAPK1MAPTLMNAHPGD

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 14 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
CN-1732154-B Alkyne compounds with MCH antagonistic activity and medicaments comprising these compounds BOEHRINGER INGELHEIM PHARMA 2010-09-08 CN disclosed
US-7592358-B2 Alkyne compounds with MCH antagonistic activity and medicaments comprising these compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-09-22 US 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-1737823-A2 NOVEL ALKYNE COMPOUNDS WITH AN MCH-ANTAGONISTIC ACTION AND MEDICAMENTS COMPRISING SAID COMPOUNDS Boehringer Ingelheim International GmbH (DE) 2007-01-03 EP disclosed
CN-1732154-A Alkyne compounds with MCH antagonistic activity and medicaments comprising these compounds BOEHRINGER INGELHEIM PHARMA (DE) 2006-02-08 CN disclosed
WO-2005103002-A2 NOVEL ALKYNE COMPOUNDS WITH AN MCH-ANTAGONISTIC ACTION AND MEDICAMENTS COMPRISING SAID COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-11-03 WO disclosed
US-20050234101-A1 Alkyne compounds with MCH antagonistic activity and medicaments comprising these compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-10-20 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 (3 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 TSHR 109/4885MAPK1 3216/4885MAPT 4695/4885
US-20040209865-A1 Alkyne compounds with MCH antagonistic activity and medicaments comprising these compounds MCHR1, MCHR2, NPY1R TSHR 133/4885MAPK1 2560/4885MAPT 4593/4885
US-20050234101-A1 Alkyne compounds with MCH antagonistic activity and medicaments comprising these compounds MCHR1, GPR119, MCHR2 TSHR 115/4885MAPK1 3635/4885MAPT 3717/4885

“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.