SCHEMBL4521756

SCHEMBL4521756

Ic1ccc2nn(CCN3CCCC3)cc2c1

nearest known ligand 0.49

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
MCHR1 Q99705 4/20 0.49
HDAC3 O15379 1/20 0.39
HDAC1 Q13547 1/20 0.39
HDAC2 Q92769 1/20 0.39
SIGMAR1 Q99720 8/20 0.35
CYP1A2 P05177 1/20 0.34
CYP2D6 P10635 1/20 0.34
CYP2C9 P11712 1/20 0.34
TLR9 Q9NR96 2/20 0.33
TLR7 Q9NYK1 2/20 0.33
TERT O14746 1/20 0.33

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
SCHEMBL4540216 0.88 MCHR1 (0.44) MCHR1HDAC3HDAC1HDAC2SIGMAR1
SCHEMBL2076279 0.82 MCHR1 (0.49) MCHR1HDAC3HDAC1HDAC2TERT
SCHEMBL2328458 0.82 MCHR1 (0.49) MCHR1HDAC3HDAC1HDAC2
SCHEMBL5860787 0.81 MCHR1 (0.48) MCHR1HDAC3HDAC1HDAC2TERT
SCHEMBL29141447 0.78 IRAK4 (0.40) MCHR1HDAC3HDAC1HDAC2
SCHEMBL2076118 0.77 ALDH1A1 (0.50) MCHR1CYP2D6
SCHEMBL5860934 0.76 ALDH1A1 (0.52) MCHR1CYP2D6
SCHEMBL29141448 0.75 IRAK4 (0.43)
SCHEMBL29141451 0.74 SLC5A2 (0.35) HDAC2
SCHEMBL5860485 0.73 ALDH1A1 (0.51) MCHR1TERT

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 5 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
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
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

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 1/4885HDAC3 1404/4885HDAC1 2996/4885
US-20040209865-A1 Alkyne compounds with MCH antagonistic activity and medicaments comprising these compounds MCHR1, MCHR2, NPY1R MCHR1 1/4885HDAC3 1693/4885HDAC1 3190/4885

“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.