SCHEMBL8529113

SCHEMBL8529113

O=C1CC[C@H]([N+](=O)[O-])[C@@H](c2cccc(Br)c2)N1

nearest known ligand 0.73

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.73
KMT2A Q03164 5/20 0.66
MEN1 O00255 4/20 0.66
RAB9A P51151 2/20 0.61
ALDH1A1 P00352 2/20 0.60
SMN1; SMN2 Q16637 1/20 0.60
GAA P10253 1/20 0.54
POLB P06746 3/20 0.52
ATM Q13315 1/20 0.49
TP53 P04637 1/20 0.40
MDM2 Q00987 1/20 0.40
DDB1 Q16531 1/20 0.38
CRBN Q96SW2 1/20 0.38
KDM4E B2RXH2 1/20 0.38
HPGD P15428 1/20 0.38
TSHR P16473 1/20 0.38
NPC1 O15118 1/20 0.37

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
SCHEMBL8529114 1.00 TDP1 (0.73) TDP1KMT2AMEN1RAB9AALDH1A1
SCHEMBL8529118 1.00 TDP1 (0.73) TDP1KMT2AMEN1RAB9AALDH1A1
SCHEMBL4920966 0.86 KMT2A (0.64) TDP1KMT2AMEN1RAB9AALDH1A1
SCHEMBL8533561 0.84 TDP1 (0.73) TDP1KMT2AMEN1RAB9AALDH1A1
SCHEMBL2188278 0.83 ALDH1A1 (0.74) TDP1KMT2AMEN1RAB9AALDH1A1
SCHEMBL2188279 0.83 ALDH1A1 (0.74) TDP1KMT2AMEN1RAB9AALDH1A1
SCHEMBL2188282 0.83 ALDH1A1 (0.74) TDP1KMT2AMEN1RAB9AALDH1A1
SCHEMBL7898746 0.83 SMN1; SMN2 (0.74) TDP1KMT2AMEN1RAB9AALDH1A1
SCHEMBL6098746 0.83 SMN1; SMN2 (0.74) TDP1KMT2AMEN1RAB9AALDH1A1
SCHEMBL7898749 0.83 SMN1; SMN2 (0.74) TDP1KMT2AMEN1RAB9AALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5843966-A Piperidine derivatives GLAXO GROUP LIMITED (GB) 1998-12-01 US disclosed
EP-0720609-B1 3-(5-TETRAZOLYL-BENZYL)AMINO-PIPERIDINE DERIVATIVES AND ANTAGONISTS OF TACHYKININS GLAXO GROUP LTD (GB) 1998-11-11 EP disclosed
US-5703240-A ANALGESICS; ANTIINFLAMMATORY AGENTS; NERVOUS SYSTEM DISORDERS; PSYCHOLOGICAL DISORDERS; GASTROINTESTINAL DISORDERS GLAXO GROUP LIMITED (GB) 1997-12-30 US disclosed
EP-0720609-A1 3-(5-TETRAZOLYL-BENZYL)AMINO-PIPERIDINE DERIVATIVES AND ANTAGONISTS OF TACHYKININS GLAXO GROUP LIMITED (GB) 1996-07-10 EP disclosed
WO-1995008549-A1 3-(5-TETRAZOLYL-BENZYL)AMINO-PIPERIDINE DERIVATIVES AND ANTAGONISTS OF TACHYKININS GLAXO GROUP LIMITED (GB) 1995-03-30 WO disclosed