SCHEMBL11249989

SCHEMBL11249989

CC(C)NCC(O)COc1ccc(-c2nc3ccccc3[nH]2)cc1Br

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HPSE Q9Y251 5/20 0.51
ADRB2 P07550 7/20 0.48
HTR1A P08908 4/20 0.48
DRD3 P35462 3/20 0.48
ADRA2A P08913 2/20 0.48
SLC6A2 P23975 2/20 0.48
OPRM1 P35372 2/20 0.48
DNM1 Q05193 1/20 0.48
ABCB11 O95342 1/20 0.48
PTGS1 P23219 1/20 0.48
CYP2D6 P10635 5/20 0.46
ADRB1 P08588 6/20 0.46
CYP1A2 P05177 5/20 0.46
ADRB3 P13945 5/20 0.46
LMNA P02545 4/20 0.46
SLC6A4 P31645 3/20 0.46
HTR2B P41595 3/20 0.46
SIGMAR1 Q99720 3/20 0.46
NR2E1 Q9Y466 3/20 0.46
ALDH1A1 P00352 3/20 0.46

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
SCHEMBL11253705 0.88 AMY1A (0.58) ADRB2HTR1ADRD3ADRA2ASLC6A2
SCHEMBL11248636 0.83 ADRB2 (0.57) ADRB2SLC6A2PTGS1CYP2D6ADRB1
SCHEMBL11256396 0.77 ADRB2 (0.51) ADRB2HTR1ADRD3ADRA2ASLC6A2
SCHEMBL11851746 0.73 ADRB2 (0.71) ADRB2HTR1ADRD3ADRA2ASLC6A2
SCHEMBL11258657 0.70 ATP4A (0.51) ALDH1A1SMN1; SMN2KDM4EMEN1KMT2A
SCHEMBL11244652 0.70 CYP2D6 (0.58) CYP2D6LMNAALDH1A1NFKB1SMN1; SMN2
SCHEMBL28671884 0.69 CYP2D6 (0.70) ADRB2HTR1ADRD3ADRA2ASLC6A2
SCHEMBL28671887 0.69 CYP2D6 (0.70) ADRB2HTR1ADRD3ADRA2ASLC6A2
SCHEMBL11868102 0.69 ADRB2 (0.82) ADRB2HTR1ADRD3ADRA2ASLC6A2
SCHEMBL22488596 0.69 AMY1A (0.53) HPSELMNAALDH1A1TP53NFKB1

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-4338330-A HYPOTENSIVE AGENTS CONTINENTAL PHARMA (BE) 1982-07-06 US disclosed