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SCHEMBL9522645

SCHEMBL9522645

CC(C)(CCCCOCCc1ccc(O)cc1)CNCCc1ccc(O)c2[nH]c(=O)sc12.O=c1[nH]c2c(O)ccc(CCNCCCCCCOCCc3ccc([N+](=O)[O-])cc3)c2s1

nearest known ligand 0.53

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ABCB11 O95342 2/20 0.53
▸ ADRB2 P07550 18/20 0.53
▸ ADRB1 P08588 1/20 0.51
▸ DRD2 P14416 1/20 0.51
▸ PDE4A P27815 1/20 0.51

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
SCHEMBL7828227 0.90 ADRB2 (0.62) ABCB11ADRB2ADRB1DRD2PDE4A
Hydrochloric Acid SCHEMBL7828788 0.90 ADRB2 (0.62) ABCB11ADRB2ADRB1DRD2PDE4A
SCHEMBL7839165 0.90 ABCB11 (0.64) ABCB11ADRB2ADRB1DRD2PDE4A
Hydrochloric Acid SCHEMBL7838052 0.89 ABCB11 (0.63) ABCB11ADRB2ADRB1DRD2PDE4A
SCHEMBL7842892 0.85 ABCB11 (0.70) ABCB11ADRB2ADRB1DRD2PDE4A
SCHEMBL7839980 0.84 ADRB2 (0.72) ABCB11ADRB2ADRB1DRD2PDE4A
Hydrochloric Acid SCHEMBL7838884 0.83 ADRB2 (0.71) ABCB11ADRB2ADRB1DRD2PDE4A
Trifluoroacetic Acid SCHEMBL7839602 0.80 ABCB11 (0.64) ABCB11ADRB2ADRB1DRD2PDE4A
SCHEMBL8528251 0.80 ABCB11 (0.73) ABCB11ADRB2ADRB1DRD2PDE4A
Hydrochloric Acid SCHEMBL8531813 0.79 ABCB11 (0.72) ABCB11ADRB2ADRB1DRD2PDE4A

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-0558677-A1 BIOLOGICALLY ACTIVE AMINES Astra Pharmaceuticals Limited (GB) 1993-09-08 — — EP claimed