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SCHEMBL4784349

SCHEMBL4784349

CC(C)(C)OC(=O)NCCn1c(=O)n(C2CCN(C(=O)O)[C@@H](CCCN(Cc3ccccc3)Cc3ccccc3)C2)c2ccccc21.O=C(O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1

nearest known ligand 0.40

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ CCR5 P51681 1/20 0.40
▸ PLD2 O14939 10/20 0.39
▸ BCHE P06276 1/20 0.39
▸ ACHE P22303 1/20 0.39
▸ PLD1 Q13393 13/20 0.39
▸ KDM4E B2RXH2 1/20 0.37
▸ ALDH1A1 P00352 1/20 0.37
▸ PMP22 Q01453 1/20 0.37
▸ NPSR1 Q6W5P4 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
SCHEMBL4802852 0.84 HSD11B1 (0.41) BCHEACHEKDM4EALDH1A1PMP22
SCHEMBL3667025 0.82 CACNA1G (0.36) —
SCHEMBL3666586 0.81 CCR5 (0.32) CCR5
SCHEMBL1837992 0.81 OPRM1 (0.52) PLD2BCHEACHEPLD1KDM4E
SCHEMBL4803178 0.81 KDM4E (0.43) BCHEACHEKDM4EALDH1A1PMP22
SCHEMBL1835272 0.81 OPRM1 (0.50) PLD2BCHEACHEPLD1KDM4E
SCHEMBL3403017 0.81 OPRM1 (0.50) PLD2BCHEACHEPLD1KDM4E
SCHEMBL1837901 0.81 CHRM1 (0.49) PLD2BCHEACHEPLD1KDM4E
SCHEMBL3666703 0.81 OPRM1 (0.51) PLD2BCHEACHEPLD1KDM4E
SCHEMBL1837876 0.81 OPRM1 (0.50) BCHEACHEKDM4EALDH1A1PMP22

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
EP-1997805-A1 Compounds with antiparasitic activity, applications thereof to the treatment of infectious diseases caused by apicomplexans Commissariat à l'Energie Atomique (FR) 2008-12-03 — — EP claimed
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