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SCHEMBL4746343

SCHEMBL4746343

O=C(NCCCn1cccn1)C(C(C(=O)NC1CCC1)N1CCN(CCCCCOc2ccc3c(-c4ccc(Cl)cc4)coc3c2)CC1)N1CCN(CCCCCOc2ccc3c(-c4ccc(Cl)cc4)coc3c2)CC1

nearest known ligand 0.41

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ HRH3 Q9Y5N1 5/20 0.40
▸ SIGMAR1 Q99720 2/20 0.39
▸ BCHE P06276 3/20 0.36
▸ ACHE P22303 3/20 0.36
▸ PDK1 Q15118 1/20 0.36
▸ PDK2 Q15119 1/20 0.36
▸ BMPR1B O00238 2/20 0.36
▸ BMPR1A P36894 2/20 0.36
▸ TGFBR1 P36897 2/20 0.36
▸ ACVRL1 P37023 2/20 0.36
▸ ACVR1 Q04771 2/20 0.36

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
SCHEMBL4744486 0.84 HRH3 (0.45) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4787617 0.81 HRH3 (0.44) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4745204 0.79 HRH3 (0.48) HRH3BCHEACHEPDK1PDK2
SCHEMBL4745752 0.79 HRH3 (0.52) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4743420 0.79 HRH3 (0.51) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4741958 0.77 HRH3 (0.53) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4746336 0.77 HRH3 (0.43) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4744069 0.74 HRH3 (0.39) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4742542 0.73 HRH3 (0.49) HRH3SIGMAR1PDK1PDK2
SCHEMBL4744473 0.73 HRH3 (0.50) HRH3SIGMAR1PDK1PDK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008107321-A1 HETEROCYCLIC COMPOUNDS USED AS ANTI-NEOPLASIC AGENTS OR CELL PROLIFERATION INHIBITORS CEREP (FR) 2008-09-12 — — WO disclosed