SCHEMBL13344817

SCHEMBL13344817

CC(C)(O)c1cccc(N2CCNCC2)c1

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR3E A5X5Y0 3/20 0.67
HTR3B O95264 3/20 0.67
HTR3A P46098 3/20 0.67
HTR3D Q70Z44 3/20 0.67
HTR3C Q8WXA8 3/20 0.67
SIGMAR1 Q99720 3/20 0.67
HTR2C P28335 3/20 0.67
ALDH1A1 P00352 1/20 0.67
HTR1D P28221 1/20 0.67
THRB P10828 2/20 0.65
MAPT P10636 1/20 0.65
ADRB1 P08588 7/20 0.58
HTR7 P34969 6/20 0.54
HTR1A P08908 5/20 0.54
TP53 P04637 1/20 0.54
CYP1A2 P05177 1/20 0.54
CYP3A4 P08684 1/20 0.54
CYP2D6 P10635 1/20 0.54
CYP2C9 P11712 1/20 0.54
HTR2A P28223 1/20 0.54

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
SCHEMBL270532 0.87 HTR3E (0.71) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL3844125 0.84 HTR3E (0.77) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL6094745 0.80 ALDH1A1 (1.00) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL231692 0.80 ALDH1A1 (1.00) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL17103066 0.80 HTR3E (0.71) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL12088780 0.80 ADRB1 (0.58) HTR3EHTR3BHTR3AHTR3DHTR3C
Hydrochloric Acid SCHEMBL12818335 0.79 THRB (1.00) HTR3EHTR3BHTR3AHTR3DHTR3C
SCHEMBL3849165 0.79 HTR3E (0.69) HTR3EHTR3BHTR3AHTR3DHTR3C
Bromide SCHEMBL9146763 0.79 ALDH1A1 (0.97) HTR3EHTR3BHTR3AHTR3DHTR3C
Hydrochloric Acid SCHEMBL720648 0.79 THRB (1.00) HTR3EHTR3BHTR3AHTR3DHTR3C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7709492-B2 Pyrazolo-[4,3-e]-1,2,4-triazolo-[1,5-c]-pyrimidine adenosine A2a receptor antagonists SCHERING CORPORATION (US) 2010-05-04 US disclosed
US-7709492-B2 Pyrazolo-[4,3-e]-1,2,4-triazolo-[1,5-c]-pyrimidine adenosine A2a receptor antagonists SCHERING CORPORATION (US) 2010-05-04 US disclosed
US-7368449-B2 2-alkynyl- and 2-alkenyl-pyrazolo-[4,3-e]-1,2,4-triazolo-[1,5-c]-pyrimidine adenosine A2a receptor antagonists SCHERING CORPORATION (US) 2008-05-06 US disclosed
US-7368449-B2 2-alkynyl- and 2-alkenyl-pyrazolo-[4,3-e]-1,2,4-triazolo-[1,5-c]-pyrimidine adenosine A2a receptor antagonists SCHERING CORPORATION (US) 2008-05-06 US disclosed