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Sugi Predict / Compounds / SCHEMBL13544007

SCHEMBL13544007

SCHEMBL13544007

O=C(c1ccco1)N1CCC(OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CCR5 P51681 15/20 1.00
▸ OPRM1 P35372 2/20 0.47
▸ OPRK1 P41145 2/20 0.47
▸ OPRD1 P41143 1/20 0.47
▸ OPRL1 P41146 1/20 0.47
▸ ADORA3 P0DMS8 1/20 0.47
▸ HTR2C P28335 1/20 0.47
▸ AVPR1A P37288 1/20 0.47

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
SCHEMBL4679383 0.96 CCR5 (1.00) CCR5OPRM1OPRK1OPRD1OPRL1
SCHEMBL13544009 0.92 CCR5 (0.85) CCR5OPRM1OPRK1OPRD1OPRL1
SCHEMBL5511844 0.88 CCR5 (0.85) CCR5OPRK1ADORA3HTR2C
SCHEMBL14415515 0.85 CCR5 (1.00) CCR5
SCHEMBL4679392 0.85 CCR5 (0.92) CCR5
SCHEMBL4740667 0.84 CCR5 (0.80) CCR5OPRM1OPRK1OPRL1ADORA3
SCHEMBL4684467 0.84 CCR5 (1.00) CCR5
SCHEMBL13544006 0.84 CCR5 (0.92) CCR5OPRM1OPRK1OPRD1OPRL1
SCHEMBL13544015 0.83 CCR5 (0.71) CCR5
SCHEMBL4683230 0.81 CCR5 (0.75) CCR5OPRM1OPRK1OPRL1ADORA3

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
US-7645771-B2 CCR5 antagonists as therapeutic agents SMITHKLINE BEECHAM CORP. (US) 2010-01-12 — — US disclosed
US-7645771-B2 CCR5 antagonists as therapeutic agents SMITHKLINE BEECHAM CORP. (US) 2010-01-12 — — US disclosed