SCHEMBL2594781

SCHEMBL2594781

CC(C)NCC(O)COc1ccc(C(=O)OCCOC(C)C)cc1

nearest known ligand 0.73

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ADRB2 P07550 6/20 0.65
▸ ADRB1 P08588 6/20 0.65
▸ ADRB3 P13945 5/20 0.65
▸ MEN1 O00255 2/20 0.62
▸ KMT2A Q03164 2/20 0.62
▸ LMNA P02545 1/20 0.62
▸ THRB P10828 1/20 0.62
▸ ALOX12 P18054 1/20 0.62
▸ NFKB1 P19838 1/20 0.62
▸ APEX1 P27695 1/20 0.62
▸ MAPK1 P28482 1/20 0.62
▸ PTGS1 P23219 1/20 0.58
▸ SLC6A2 P23975 1/20 0.58
▸ CYP2D6 P10635 2/20 0.57
▸ OPRK1 P41145 1/20 0.57
▸ CYP1A2 P05177 1/20 0.57
▸ ALOX15 P16050 1/20 0.57
▸ TSHR P16473 1/20 0.57
▸ CYP2C19 P33261 1/20 0.57
▸ NR3C1 P04150 1/20 0.57

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
SCHEMBL30781973 1.00 ADRB2 (0.65) ADRB2ADRB1ADRB3MEN1KMT2A
SCHEMBL29358069 0.86 ADRB2 (0.76) ADRB2ADRB1ADRB3MEN1KMT2A
Hydrochloric Acid SCHEMBL10840880 0.84 ADRB2 (0.66) ADRB2ADRB1ADRB3MEN1KMT2A
SCHEMBL10839737 0.83 CYP2D6 (0.74) ADRB2ADRB1ADRB3MEN1KMT2A
SCHEMBL13204416 0.82 ADRB1 (0.78) ADRB2ADRB1ADRB3MEN1KMT2A
Hydrochloric Acid SCHEMBL10840958 0.82 MAPT (0.68) ADRB2ADRB1ADRB3MEN1KMT2A
Bisoprolol SCHEMBL233810 0.79 ADRB1 (1.00) ADRB2ADRB1ADRB3MEN1KMT2A
Bisoprolol SCHEMBL6510329 0.79 ADRB1 (1.00) ADRB2ADRB1ADRB3MEN1KMT2A
Bisoprolol SCHEMBL20960 0.79 ADRB1 (1.00) ADRB2ADRB1ADRB3MEN1KMT2A
Bisoprolol SCHEMBL20961 0.79 ADRB1 (1.00) ADRB2ADRB1ADRB3MEN1KMT2A

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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-111110854-A Composition comprising a histamine release-promoting substance and an inhibitory compound 黄泳华 2020-05-08 — — CN claimed
CN-111110854-A Composition comprising a histamine release-promoting substance and an inhibitory compound 黄泳华 2020-05-08 — — CN disclosed
EP-2857014-B1 A pharmaceutical composition comprising aspirin and bisoprolol CAL INTERNAT LTD (IE) 2016-06-22 — — EP disclosed
EP-2857014-A1 A pharmaceutical composition comprising aspirin and bisoprolol CAL INTERNATIONAL LIMITED (IE) 2015-04-08 — — EP disclosed
EP-2566472-B1 A PHARMACEUTICAL COMPOSITION COMPRISING ASPIRIN AND BISOPROLOL CAL INTERNAT LTD (IE) 2015-01-07 — — EP disclosed
EP-2566472-A1 A PHARMACEUTICAL COMPOSITION COMPRISING ASPIRIN AND BISOPROLOL CAL INTERNATIONAL LIMITED (IE) 2013-03-13 — — EP disclosed
WO-2011138772-A1 A PHARMACEUTICAL COMPOSITION COMPRISING ASPIRIN AND BISOPROLOL CAL INTERNATIONAL LIMITED (IE) 2011-11-10 — — WO disclosed
Send feedback