SCHEMBL2244602

SCHEMBL2244602

NCC(N)c1nc2ccc3c(c2[n+]([O-])n1)CCCO3

nearest known ligand 0.39

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 7/20 0.35
HTR2B P41595 6/20 0.35
HTR2A P28223 6/20 0.35
HTR1A P08908 5/20 0.35
HTR1D P28221 3/20 0.35
HTR6 P50406 2/20 0.35
HTR4 Q13639 2/20 0.35
ADRA2A P08913 1/20 0.35
ADRA2C P18825 1/20 0.35
HTR1B P28222 1/20 0.35
HTR7 P34969 1/20 0.35

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
SCHEMBL2250524 0.81 NPC1 (0.30)
SCHEMBL2246374 0.81
SCHEMBL2245817 0.79 ACHE (0.36) HTR2CHTR2BHTR2AHTR1AHTR1D
SCHEMBL2246021 0.77 ACHE (0.36) HTR2CHTR2BHTR2AHTR1AHTR1D
SCHEMBL2248292 0.75
SCHEMBL2249013 0.70 DYRK1A (0.31)
SCHEMBL2252216 0.70 DYRK1A (0.31)
SCHEMBL3386450 0.70 HTR1D (0.40) HTR2CHTR2BHTR2AHTR1AHTR1D
SCHEMBL2248413 0.66 RPS6KB2 (0.31)
SCHEMBL2244541 0.64 CA12 (0.33)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7989451-B2 Tricyclic 1,2,4-triazine oxides and compositions for therapeutic use in cancer treatments AUCKLAND UNISERVICES LIMITED (NZ) 2011-08-02 US claimed
US-7989451-B2 Tricyclic 1,2,4-triazine oxides and compositions for therapeutic use in cancer treatments AUCKLAND UNISERVICES LIMITED (NZ) 2011-08-02 US disclosed