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SCHEMBL4744069

SCHEMBL4744069

CCC(NC(=O)C(C(C(=O)NCCN(C(C)C)C(C)C)N1CCN(CCCCCOc2ccc3c(-c4ccc(Cl)cc4)coc3c2)CC1)N1CCN(CCCCCOc2ccc3c(-c4ccc(Cl)cc4)coc3c2)CC1)C1CCCN1

nearest known ligand 0.39

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ HRH3 Q9Y5N1 6/20 0.39
▸ SIGMAR1 Q99720 1/20 0.36
▸ BCHE P06276 3/20 0.35
▸ ACHE P22303 3/20 0.35
▸ PDK1 Q15118 1/20 0.34
▸ PDK2 Q15119 1/20 0.34
▸ MMP1 P03956 2/20 0.33
▸ MMP3 P08254 1/20 0.33
▸ MCHR1 Q99705 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
SCHEMBL4742609 0.84 HRH3 (0.45) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4745752 0.81 HRH3 (0.52) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4744484 0.80 HRH3 (0.47) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4745204 0.79 HRH3 (0.48) HRH3BCHEACHEPDK1PDK2
SCHEMBL4787617 0.76 HRH3 (0.44) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4746343 0.74 HRH3 (0.40) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4742617 0.73 HRH3 (0.53) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4745561 0.73 HRH3 (0.53) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4746336 0.73 HRH3 (0.43) HRH3SIGMAR1BCHEACHEPDK1
SCHEMBL4744978 0.72 HRH3 (0.54) HRH3BCHEACHEPDK1PDK2

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