SCHEMBL4682124

SCHEMBL4682124

COc1cc(C(=O)N2CCCC(CC#N)c3cc(Cl)ccc32)ccc1[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SPTLC2 O15270 2/20 0.42
MAPT P10636 4/20 0.40
HPGD P15428 1/20 0.40
ALDH1A1 P00352 3/20 0.40
KMT2A Q03164 3/20 0.39
ATM Q13315 1/20 0.39
MEN1 O00255 2/20 0.38
PDE4A P27815 1/20 0.36
PDE4B Q07343 1/20 0.36
PDE4C Q08493 1/20 0.36
PDE4D Q08499 1/20 0.36
TP53 P04637 1/20 0.36
LMNA P02545 1/20 0.36
MAPK1 P28482 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
SCHEMBL4687433 0.88 SPTLC2 (0.44) SPTLC2MAPTHPGDALDH1A1KMT2A
SCHEMBL4685785 0.86 SPTLC2 (0.44) SPTLC2MAPTKMT2AMEN1PDE4A
SCHEMBL4685984 0.85 ALDH1A1 (0.46) SPTLC2MAPTHPGDALDH1A1KMT2A
SCHEMBL4688347 0.79 AVPR2 (0.53) SPTLC2ALDH1A1
SCHEMBL7349454 0.76 MEN1 (0.48) SPTLC2MAPTHPGDALDH1A1KMT2A
SCHEMBL4683073 0.74 MGLL (0.42) MAPTALDH1A1KMT2AMEN1LMNA
SCHEMBL7345395 0.74 SPTLC2 (0.47) SPTLC2MAPTALDH1A1KMT2AMEN1
SCHEMBL7353521 0.73 AVPR1A (0.52) MAPTKMT2AMEN1PDE4APDE4B
SCHEMBL4685605 0.72 SPTLC2 (0.43) SPTLC2ALDH1A1KMT2AATMMEN1
SCHEMBL6954979 0.71 TUBB4A (0.45) SPTLC2MAPTHPGDALDH1A1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1902717-A2 Vasopressin antagonist and oxytocin antagonist Otsuka Pharmaceutical Company, Limited (JP) 2008-03-26 EP disclosed
EP-0620003-B1 VASOPRESSIN ANTAGONIST AND OXYTOCIN ANTAGONIST OTSUKA PHARMA CO LTD (JP) 2008-01-16 EP disclosed
US-5753644-A Vasopressin antagonist and oxytocin antagonist OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1998-05-19 US disclosed
US-5622947-A VASODILATORS, HYPOTENSIVE AGENTS, DIURETICS, PLATELET AGGLUTINATION INHIBITORS; ALSO USED TO PREVENT PREMATURE BIRTH, TREAT DYSMENORRHEA OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1997-04-22 US disclosed
EP-0514667-B1 Benzazepin derivatives as vasopressin antagonists OTSUKA PHARMA CO LTD (JP) 1995-08-09 EP disclosed
EP-0620003-A1 VASOPRESSIN ANTAGONIST AND OXYTOCIN ANTAGONIST OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1994-10-19 EP disclosed
US-5244898-A Vasopressin antagonist OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1993-09-14 US disclosed
EP-0514667-A1 Benzazepin derivatives as vasopressin antagonists OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1992-11-25 EP disclosed