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SCHEMBL7700136

SCHEMBL7700136

CCN(CC)C(=O)OCC1CN(C(=O)c2cccc3ccccc23)CC1CCN1CCC(c2ccc(F)cc2)CC1

nearest known ligand 0.51

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CCR5 P51681 12/20 0.51
▸ PARP1 P09874 2/20 0.39
▸ PARP2 Q9UGN5 2/20 0.39
▸ HCRTR1 O43613 1/20 0.39
▸ HCRTR2 O43614 1/20 0.39
▸ DRD2 P14416 1/20 0.38
▸ HTR7 P34969 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
SCHEMBL7651924 0.92 CCR5 (0.59) CCR5
SCHEMBL7655030 0.80 CCR5 (0.61) CCR5
SCHEMBL7652257 0.80 CCR5 (0.63) CCR5HCRTR1HCRTR2
SCHEMBL7652255 0.80 CCR5 (0.63) CCR5HCRTR1HCRTR2
SCHEMBL7652261 0.80 CCR5 (0.63) CCR5HCRTR1HCRTR2
SCHEMBL7652284 0.80 CCR5 (0.59) CCR5
SCHEMBL7654848 0.80 CCR5 (0.65) CCR5HCRTR1HCRTR2
SCHEMBL8026463 0.79 CCR5 (0.61) CCR5HCRTR1HCRTR2
SCHEMBL8028967 0.78 CCR5 (0.63) CCR5HCRTR1HCRTR2
SCHEMBL7650472 0.78 CCR5 (0.67) CCR5HCRTR1HCRTR2

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
US-6489354-B1 IN PARTICULAR, THESE COMPOUNDS ARE USEFUL AS MODULATORS OF THE CHEMOKINE RECEPTORS CCR-3 AND/OR CCR-5 USEFUL IN THE TREATMENT AND PREVENTION OF ATOPIC CONDITIONS INCLUDING ALLERGIC RHINITIS, DERMATITIS, CONJUNCTIVITIS, AND ASTHMA MERCK & CO., INC. 2002-12-03 — — US disclosed