SCHEMBL4455319

SCHEMBL4455319

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

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 4/20 0.63
ADRB1 P08588 4/20 0.63
CYP2D6 P10635 3/20 0.63
ADRB3 P13945 2/20 0.63
PTGS1 P23219 1/20 0.62
SLC6A2 P23975 1/20 0.62
CYP1A2 P05177 2/20 0.61
TSHR P16473 2/20 0.61
OPRK1 P41145 1/20 0.61
MEN1 O00255 1/20 0.61
ALOX15 P16050 1/20 0.61
CYP2C19 P33261 1/20 0.61
KMT2A Q03164 1/20 0.61
LMNA P02545 2/20 0.60
TDP1 Q9NUW8 2/20 0.60
CNR1 P21554 1/20 0.60
ADRA1D P25100 1/20 0.60
ADRA1A P35348 1/20 0.60
ADRA1B P35368 1/20 0.60
KDM4E B2RXH2 1/20 0.60

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
Hydrochloric Acid SCHEMBL4903397 0.99 ADRB2 (0.62) ADRB2ADRB1CYP2D6ADRB3PTGS1
SCHEMBL11037623 0.86 ADRB2 (0.59) ADRB2ADRB1CYP2D6ADRB3PTGS1
SCHEMBL6672267 0.84 ADRB2 (0.67) ADRB2ADRB1CYP2D6ADRB3PTGS1
SCHEMBL5984071 0.84 CYP1A2 (0.52) ADRB2ADRB1CYP2D6ADRB3SLC6A2
SCHEMBL9685356 0.82 ADRB3 (0.60) ADRB2ADRB1CYP2D6ADRB3CYP1A2
SCHEMBL9685362 0.82 ADRB3 (0.60) ADRB2ADRB1CYP2D6ADRB3CYP1A2
SCHEMBL6674480 0.81 ADRB2 (0.78) ADRB2ADRB1CYP2D6ADRB3PTGS1
SCHEMBL10072155 0.81 ADRB2 (0.78) ADRB2ADRB1CYP2D6ADRB3PTGS1
SCHEMBL9628892 0.81 ADRB2 (0.78) ADRB2ADRB1CYP2D6ADRB3PTGS1
Hydrochloric Acid SCHEMBL6016823 0.80 ADRB2 (0.76) ADRB2ADRB1CYP2D6ADRB3PTGS1

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-20090023643-A1 Methods For Treating Acute Myocardial Infarction By Administering Calcitonin Gene Related Peptide And Compositions Containing The Same VASOGENIX PHARMACEUTICALS, INC. (US) 2009-01-22 US disclosed