SCHEMBL6563677

SCHEMBL6563677

CN(Cc1ccc(C#CCNc2ccc(C(=N)N)cc2)cc1)c1ccccc1

nearest known ligand 0.48

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MRGPRX1 Q96LB2 2/20 0.43
HDAC3 O15379 1/20 0.42
HDAC1 Q13547 1/20 0.42
HDAC2 Q92769 1/20 0.42
NCOR2 Q9Y618 1/20 0.42
PRSS1 P07477 9/20 0.39
F2 P00734 3/20 0.39
F10 P00742 1/20 0.39
F7 P08709 1/20 0.39
PPARG P37231 1/20 0.38
PRSS2 P07478 2/20 0.37
PRSS3 P35030 2/20 0.37
TMPRSS6 Q8IU80 2/20 0.37
ST14 Q9Y5Y6 2/20 0.37
ACACB O00763 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
SCHEMBL6563734 0.85 LTB4R2 (0.45) MRGPRX1F2ACACB
SCHEMBL6561827 0.83 MRGPRX1 (0.51) MRGPRX1PRSS1F2F10F7
SCHEMBL6561886 0.83 PLAU (0.53) MRGPRX1F2ACACB
SCHEMBL7675442 0.82 CRHBP (0.50) HDAC3HDAC1HDAC2NCOR2PPARG
SCHEMBL6563625 0.79 PRSS1 (0.43) MRGPRX1PRSS1F2F10F7
SCHEMBL7673744 0.79 ASIC3 (0.40) MRGPRX1PRSS1F2F10F7
SCHEMBL6563461 0.77 PRSS1 (0.49) MRGPRX1PRSS1F2F10F7
SCHEMBL6563743 0.76 PRSS1 (0.43) PRSS1F2PRSS2PRSS3TMPRSS6
SCHEMBL6563916 0.76 TMPRSS6 (0.47) MRGPRX1PRSS1F2PRSS2PRSS3
SCHEMBL6565256 0.74 AKR1C3 (0.44) MRGPRX1PRSS1F2F10F7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1140802-B1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM PHARMA (DE) 2004-03-17 EP disclosed
US-6479524-B1 TO PROLONG THE THROMBIN TIME BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-11-12 US disclosed