SCHEMBL6957441

SCHEMBL6957441

COc1ccc(COc2c3c(nc(N4CCc5ccccc5CC4)c2[N+](=O)[O-])CCCCC3)cc1

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 3/20 0.42
KMT2A Q03164 2/20 0.40
MEN1 O00255 1/20 0.40
MGMT P16455 1/20 0.39
MAPT P10636 3/20 0.37
HRH1 P35367 2/20 0.37
TNKS O95271 1/20 0.36
TNKS2 Q9H2K2 1/20 0.36
LMNA P02545 1/20 0.36
THRB P10828 1/20 0.36
ALDH1A1 P00352 1/20 0.36
NPC1 O15118 2/20 0.35
RAB9A P51151 2/20 0.35
ACHE P22303 1/20 0.35
MAPK1 P28482 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2C9 P11712 1/20 0.35
DCTPP1 Q9H773 1/20 0.35

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
SCHEMBL6957529 0.78 HRH4 (0.48) HRH4MGMTMAPTLMNATHRB
SCHEMBL6948328 0.75 GRIN2D (0.40) KMT2AMEN1MAPTALDH1A1NPC1
SCHEMBL6947707 0.73 KDM4E (0.42) KMT2AMGMTMAPTLMNAALDH1A1
SCHEMBL6951581 0.70 BCHE (0.43) HRH1ACHE
SCHEMBL6951809 0.67 MEN1 (0.40) HRH4KMT2AMEN1MGMTMAPT
SCHEMBL6949967 0.66 HTT (0.49) KMT2AMEN1MGMTMAPTLMNA
SCHEMBL6957503 0.65 MGMT (0.44) HRH4KMT2AMEN1MGMTMAPT
SCHEMBL6953559 0.64 MAPT (0.49) KMT2AMEN1MGMTMAPTSMN1; SMN2
SCHEMBL6947517 0.64 MEN1 (0.44) KMT2AMEN1MAPTALDH1A1NPC1
SCHEMBL6951360 0.62 LMNA (0.42) KMT2AMEN1MAPTLMNAALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1074549-B1 Tetrahydro-benzo(d)azepines and their use as antagonists at metabotropic glutamate receptors HOFFMANN LA ROCHE (CH) 2003-11-19 EP disclosed
US-6218385-B1 FOR THERAPY OR PROPHYLAXIS OF ACUTE AND/OR CHRONIC NEUROLOGICAL DISORDERS SUCH AS EPILEPSY, STROKE, CHRONIC AND ACUTE PAIN, PSYCHOSIS, SCHIZOPHRENIA, ALZHEIMER'S DISEASE, COGNITIVE DISORDERS AND MEMORY DEFICITS HOFFMANN-LA ROCHE INC. 2001-04-17 US disclosed
EP-1074549-A2 Tetrahydro-benzo(d)azepines and their use as antagonists at metabotropic glutamate receptors F. HOFFMANN-LA ROCHE AG (CH) 2001-02-07 EP disclosed