SCHEMBL9877513

SCHEMBL9877513

CNC(=C[N+](=O)[O-])NCCCc1nc2cc(C3=NNC(=O)CC3C)ccc2[nH]1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.45
GALR3 O60755 3/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
THRB P10828 1/20 0.42
PDE3B Q13370 13/20 0.41
PDE3A Q14432 13/20 0.41
ALDH1A1 P00352 2/20 0.41
SLFN12 Q8IYM2 1/20 0.41
LMNA P02545 1/20 0.41
MAPK1 P28482 1/20 0.41
GAA P10253 1/20 0.41
PDE4A P27815 3/20 0.39
PDE4B Q07343 3/20 0.39
PDE4C Q08493 3/20 0.39
PDE4D Q08499 3/20 0.39
ABCB11 O95342 1/20 0.39
MAOA P21397 1/20 0.39
ADORA2A P29274 1/20 0.39
F10 P00742 1/20 0.37
GPR119 Q8TDV5 1/20 0.36

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
SCHEMBL9877512 1.00 MAPT (0.45) MAPTGALR3SMN1; SMN2THRBPDE3B
SCHEMBL9877075 0.83 PDE3B (0.49) MAPTGALR3SMN1; SMN2PDE3BPDE3A
SCHEMBL10424705 0.82 PDE3B (0.44) MAPTGALR3SMN1; SMN2THRBPDE3B
SCHEMBL9878653 0.80 PDE3B (0.55) MAPTGALR3SMN1; SMN2PDE3BPDE3A
SCHEMBL9178917 0.78 PDE3B (0.51) MAPTPDE3BPDE3AALDH1A1SLFN12
Iodide SCHEMBL9878412 0.78 PDE3B (0.43) MAPTGALR3SMN1; SMN2PDE3BPDE3A
SCHEMBL10513962 0.78 KDM4E (0.55) MAPTGALR3SMN1; SMN2PDE3BPDE3A
SCHEMBL7294751 0.78 PDE3B (0.50) MAPTGALR3THRBPDE3BPDE3A
SCHEMBL9877943 0.77 PDE3B (0.49) MAPTGALR3THRBPDE3BPDE3A
SCHEMBL10512577 0.76 KDM4E (0.47) MAPTGALR3SMN1; SMN2PDE3BPDE3A

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-5039675-A Cardiovascular disorders HEUMANN PHARMA GMBH & CO. (DE) 1991-08-13 US disclosed
EP-0310737-A1 Benzimidazoles, process for their preparation and medicines containing them HEUMANN PHARMA GMBH & CO (DE) 1989-04-12 EP disclosed