SCHEMBL10593609

SCHEMBL10593609

Cc1cc(OCC(O)CNC(C)(C)CNC(=O)CCCO[N+](=O)[O-])c2ccc(=O)[nH]c2c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ L3MBTL1 Q9Y468 1/20 0.40
▸ ADRB2 P07550 10/20 0.35
▸ ADRB1 P08588 7/20 0.35
▸ CYP1A2 P05177 3/20 0.35
▸ ADRB3 P13945 2/20 0.35
▸ MEN1 O00255 1/20 0.35
▸ ALOX15 P16050 1/20 0.35
▸ KMT2A Q03164 1/20 0.35
▸ LMNA P02545 1/20 0.35
▸ CYP2D6 P10635 6/20 0.34
▸ SLC6A2 P23975 1/20 0.34
▸ SLC6A4 P31645 1/20 0.34
▸ CASR P41180 1/20 0.34
▸ SLC6A3 Q01959 1/20 0.34
▸ KCNH2 Q12809 1/20 0.34
▸ KDM4E B2RXH2 1/20 0.34
▸ ALDH1A1 P00352 1/20 0.34
▸ HSD17B10 Q99714 1/20 0.34
▸ SLC2A1 P11166 1/20 0.33
▸ POLB P06746 1/20 0.32

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
SCHEMBL10593255 0.98 L3MBTL1 (0.40) L3MBTL1ADRB2ADRB1CYP1A2ADRB3
SCHEMBL10504268 0.89 ADRB2 (0.44) ADRB2ADRB1CYP1A2ADRB3MEN1
SCHEMBL10504578 0.89 L3MBTL1 (0.41) L3MBTL1ADRB2ADRB1CYP1A2ADRB3
SCHEMBL10594457 0.87 ADRB2 (0.36) L3MBTL1ADRB2ADRB1ADRB3KMT2A
SCHEMBL10591715 0.86 CYP2D6 (0.38) L3MBTL1ADRB2CYP1A2MEN1KMT2A
SCHEMBL10594583 0.84 CYP2D6 (0.37) L3MBTL1ADRB2CYP1A2MEN1KMT2A
SCHEMBL10503760 0.81 L3MBTL1 (0.48) L3MBTL1ADRB2ADRB1ADRB3MEN1
SCHEMBL10504801 0.81 SLC6A2 (0.51) ADRB2ADRB1CYP1A2ADRB3MEN1
SCHEMBL10594588 0.79 CYP2D6 (0.45) ADRB2ADRB1CYP1A2ADRB3MEN1
SCHEMBL10503152 0.79 L3MBTL1 (0.48) L3MBTL1ADRB2ADRB1ADRB3MEN1

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-4863949-A CARDIOVASCULAR DISORDER TREATMENT BOEHRINGER MANNHEIM GMBH (DE) 1989-09-05 — — US disclosed
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