SCHEMBL9401049

SCHEMBL9401049

O=c1[nH]c2cc([N+](=O)[O-])ccc2c(=O)n1CCCCN1CCN(c2ncccn2)CC1

nearest known ligand 0.54

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.54
ALDH1A1 P00352 3/20 0.50
MAPT P10636 1/20 0.50
PARP1 P09874 1/20 0.48
ADRA1B P35368 2/20 0.46
HTR1A P08908 2/20 0.43
ESR1 P03372 1/20 0.43
ADRA1D P25100 1/20 0.43
ADRA1A P35348 1/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
KDM4E B2RXH2 1/20 0.43
USP2 O75604 1/20 0.42
MAPK1 P28482 1/20 0.42
HTT P42858 1/20 0.42
DRD2 P14416 1/20 0.42
HTR2A P28223 1/20 0.42
GLA P06280 1/20 0.42
GAA P10253 1/20 0.42

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
SCHEMBL9400848 0.98 TSHR (0.52) TSHRALDH1A1MAPTPARP1ADRA1B
SCHEMBL9401002 0.93 TSHR (0.54) TSHRALDH1A1MAPTPARP1ADRA1B
SCHEMBL9400889 0.91 TSHR (0.52) TSHRALDH1A1MAPTPARP1ADRA1B
SCHEMBL9400894 0.84 TSHR (0.57) TSHRALDH1A1PARP1ADRA1BHTR1A
SCHEMBL9400926 0.83 TSHR (0.74) TSHRALDH1A1PARP1ADRA1BHTR1A
SCHEMBL9401041 0.82 TSHR (0.55) TSHRALDH1A1PARP1ADRA1BHTR1A
SCHEMBL9401020 0.82 TSHR (0.55) TSHRALDH1A1PARP1ADRA1BHTR1A
SCHEMBL9400975 0.81 TSHR (0.71) TSHRALDH1A1MAPTPARP1ADRA1B
SCHEMBL9401023 0.79 DRD2 (0.56) TSHRALDH1A1MAPTPARP1ADRA1B
SCHEMBL9400862 0.79 TSHR (0.57) TSHRALDH1A1PARP1ADRA1BHTR1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5314884-A Antidepressants, anxiolytic agents TROPONWERKE GMBH & CO. (DE) 1994-05-24 US disclosed
US-5187276-A Anxiolytics, neuroleptics, antidepressants, and nootropic agents TROPONWERKE GMBH & CO. KG. (DE) 1993-02-16 US disclosed
US-4988809-A CENTRAL NERVOUS SYSTEM TROPONWERKE GMBH & CO., KG (DE) 1991-01-29 US disclosed
EP-0129128-B1 2-PYRIMIDINYL-1-PIPERAZINE DERIVATIVES, PROCESS FOR THEIR PREPARATION AND MEDICINES CONTAINING THEM Troponwerke GmbH & Co. KG (DE) 1990-11-22 EP disclosed
US-4937343-A NEUROLEPTICS OR ANTIDEPRESSANTS TROPONWERKE GMBH & CO. KG (DE) 1990-06-26 US disclosed
US-4818756-A CENTRAL NERVOUS SYSTEM DISORDERS TROPONWERKE GMBH & CO., KG (DE) 1989-04-04 US disclosed
EP-0129128-A2 2-Pyrimidinyl-1-piperazine derivatives, process for their preparation and medicines containing them Troponwerke GmbH & Co. KG (DE) 1984-12-27 EP disclosed