SCHEMBL4424546

SCHEMBL4424546

CN1C2CCCC1CC(NCc1nn(C)c3cccc(C(=O)O)c13)C2

nearest known ligand 0.53

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HTR3A P46098 14/20 0.53
HTR3E A5X5Y0 1/20 0.48
SLC22A2 O15244 1/20 0.48
HTR3B O95264 1/20 0.48
CHRNB2 P17787 1/20 0.48
CHRNA3 P32297 1/20 0.48
CHRNA4 P43681 1/20 0.48
KCNH2 Q12809 1/20 0.48
HTR3D Q70Z44 1/20 0.48
HTR3C Q8WXA8 1/20 0.48
SLC47A1 Q96FL8 1/20 0.48
ALDH1A1 P00352 1/20 0.43
CYP3A4 P08684 1/20 0.43
TSHR P16473 1/20 0.43
MAPK1 P28482 1/20 0.43
HSD17B10 Q99714 1/20 0.43
KDM4E B2RXH2 1/20 0.41

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
SCHEMBL699828 0.99 HTR3A (0.52) HTR3AHTR3ESLC22A2HTR3BCHRNB2
SCHEMBL704225 0.95 HTR3A (0.47) HTR3AHTR3ESLC22A2HTR3BCHRNB2
Lithium Ion SCHEMBL699827 0.90 HTR3A (0.52) HTR3AHTR3ESLC22A2HTR3BCHRNB2
SCHEMBL701218 0.90 HTR3A (0.54) HTR3AHTR3ESLC22A2HTR3BCHRNB2
Lithium Ion SCHEMBL704224 0.86 HTR3A (0.46) HTR3AHTR3ESLC22A2HTR3BCHRNB2
SCHEMBL701688 0.86 HTR3A (0.48) HTR3AHTR3ESLC22A2HTR3BCHRNB2
SCHEMBL4317776 0.76 CHRM2 (0.41) HTR3A
SCHEMBL700319 0.76 CHRM2 (0.41) HTR3A
SCHEMBL4316908 0.76 CHRM2 (0.41) HTR3A
SCHEMBL703142 0.75 CHRM2 (0.41) HTR3A

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
WO-2009155054-A2 5-HT3 RECEPTOR MODULATORS, METHODS OF MAKING, AND USE THEREOF ALBANY MOLECULAR RESEARCH, INC. (US) 2009-12-23 WO disclosed