SCHEMBL28810972

SCHEMBL28810972

O=[N+]([O-])c1ccc(-c2cc(C3CNCCO3)c[nH]2)cc1

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
DRD2 P14416 1/20 0.41
DRD3 P35462 1/20 0.41
PRKACA P17612 1/20 0.40
PRKACG P22612 1/20 0.40
PRKACB P22694 1/20 0.40
ALDH1A1 P00352 1/20 0.40
POLB P06746 1/20 0.40
MAPT P10636 1/20 0.40
GFER P55789 1/20 0.40
CACNA1B Q00975 1/20 0.40
APBA1 Q02410 1/20 0.40
MCL1 Q07820 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40

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
SCHEMBL5118709 0.83 DRD2 (0.47) DRD2DRD3
SCHEMBL2295355 0.83 DRD2 (0.47) DRD2DRD3
SCHEMBL2295207 0.83 DRD2 (0.47) DRD2DRD3
SCHEMBL27934517 0.82 PRKACA (0.46) DRD2DRD3PRKACAPRKACGPRKACB
Formic Acid SCHEMBL28265868 0.77 DRD2 (0.45) DRD2DRD3
SCHEMBL5058415 0.76 DRD2 (0.59) DRD2DRD3PRKACAPRKACGPRKACB
SCHEMBL1336667 0.71 CHRNB4 (0.45)
SCHEMBL27083132 0.71 PRKACA (0.47) DRD2DRD3PRKACAPRKACGPRKACB
SCHEMBL28809746 0.70 DRD2 (0.50) DRD2DRD3
SCHEMBL4434976 0.69 DRD2 (0.39) DRD2DRD3

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
CN-103450204-B Pyrroles [2,1-f] [1,2,4] triazin compound, Preparation Method And The Use 中国科学院上海药物研究所 2016-08-17 CN disclosed
CN-103450204-A Pyrrole [2,1-f][1,2,4] triazine compound, and preparation method and purpose thereof SHANGHAI INST MATERIA MEDICA 2013-12-18 CN disclosed