SCHEMBL8540447

SCHEMBL8540447

COc1ccc(-n2nnnc2C)cc1C1OCCO1

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 4/20 0.42
NOTUM Q6P988 1/20 0.40
CA12 O43570 1/20 0.39
CA9 Q16790 1/20 0.39
ALDH1A1 P00352 4/20 0.39
TSHR P16473 4/20 0.38
NPSR1 Q6W5P4 2/20 0.38
GAA P10253 1/20 0.37
LMNA P02545 4/20 0.37
SMN1; SMN2 Q16637 3/20 0.37
RAB9A P51151 3/20 0.37
GALR3 O60755 1/20 0.37
HTT P42858 1/20 0.37
MAPT P10636 2/20 0.35
USP2 O75604 1/20 0.35
PKM P14618 1/20 0.35
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
NPC1 O15118 1/20 0.34

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
SCHEMBL8539280 0.86 TACR1 (0.42) TACR1ALDH1A1TSHRNPSR1GAA
SCHEMBL8541413 0.84 POLB (0.46) TACR1ALDH1A1TSHRNPSR1LMNA
SCHEMBL8538541 0.83 ALDH1A1 (0.53) TACR1ALDH1A1TSHRNPSR1LMNA
SCHEMBL9029020 0.77 ALDH1A1 (0.46) TACR1ALDH1A1TSHRNPSR1LMNA
SCHEMBL8539528 0.76 KMT2A (0.50) TACR1NOTUMALDH1A1TSHRLMNA
SCHEMBL8530490 0.74 NOTUM (0.46) TACR1NOTUMCA12CA9ALDH1A1
SCHEMBL13678690 0.72 MEN1 (0.47) ALDH1A1TSHRGAALMNASMN1; SMN2
SCHEMBL7093467 0.72 ACHE (0.48) ALDH1A1TSHRNPSR1GAALMNA
SCHEMBL4205532 0.71 ATM (0.45) TACR1NOTUMCA12CA9ALDH1A1
SCHEMBL4201299 0.69 ALDH1A1 (0.52) TACR1NOTUMCA12CA9ALDH1A1

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