SCHEMBL4080800

SCHEMBL4080800

C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)NCCCCO)ncn1-2

nearest known ligand 0.68

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
GABRG2 P18507 15/20 0.68
GABRB3 P28472 15/20 0.68
GABRA3 P34903 15/20 0.68
GABRA2 P47869 11/20 0.68
GABRA5 P31644 11/20 0.68
GABRA1 P14867 9/20 0.68
GABRA6 Q16445 2/20 0.66
GABRA4 P48169 2/20 0.66
GABRB2 P47870 4/20 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
Hydrochloric Acid SCHEMBL637586 0.99 GABRG2 (0.67) GABRG2GABRB3GABRA3GABRA2GABRA5
Hydrochloric Acid SCHEMBL637973 0.98 GABRG2 (0.66) GABRG2GABRB3GABRA3GABRA2GABRA5
Hydrochloric Acid SCHEMBL640016 0.97 GABRG2 (0.68) GABRG2GABRB3GABRA3GABRA2GABRA5
SCHEMBL638697 0.96 GABRG2 (0.71) GABRG2GABRB3GABRA3GABRA2GABRA5
SCHEMBL637411 0.94 GABRG2 (0.69) GABRG2GABRB3GABRA3GABRA2GABRA5
SCHEMBL638140 0.91 GABRG2 (0.72) GABRG2GABRB3GABRA3GABRA2GABRA5
SCHEMBL637279 0.88 GABRG2 (0.71) GABRG2GABRB3GABRA3GABRA2GABRA5
SCHEMBL638683 0.88 GABRA3 (0.68) GABRG2GABRB3GABRA3GABRA2GABRA5
SCHEMBL637898 0.88 GABRG2 (0.70) GABRG2GABRB3GABRA3GABRA2GABRA5
Hydrochloric Acid SCHEMBL4159931 0.88 GABRG2 (0.70) GABRG2GABRB3GABRA3GABRA2GABRA5

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-2009046004-A1 CARBOXAMIDE GABAA ALPHA2 MODULATORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-04-09 WO disclosed