SCHEMBL4686569

SCHEMBL4686569

COc1cc([N+](=O)[O-])ccc1C(=O)N1CCCC(OCCO)c2cc(Cl)ccc21

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
KCNMA1 Q12791 1/20 0.41
ALDH1A1 P00352 6/20 0.39
AVPR2 P30518 2/20 0.38
AVPR1A P37288 2/20 0.38
ABCB11 O95342 1/20 0.38
ADRB2 P07550 1/20 0.38
HTR1A P08908 1/20 0.38
ADORA3 P0DMS8 1/20 0.38
CHRM1 P11229 1/20 0.38
TBXA2R P21731 1/20 0.38
HTR2C P28335 1/20 0.38
HRH1 P35367 1/20 0.38
OPRM1 P35372 1/20 0.38
GLP1R P43220 1/20 0.38
TMEM97 Q5BJF2 1/20 0.38
FFAR4 Q5NUL3 1/20 0.38
GPR119 Q8TDV5 1/20 0.38
KDM4E B2RXH2 2/20 0.38

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
SCHEMBL4685786 0.95 KCNMA1 (0.40) MEN1KMT2AKCNMA1ALDH1A1AVPR2
SCHEMBL4684700 0.87 HSP90AA1 (0.40) MEN1KMT2AKCNMA1ALDH1A1AVPR2
SCHEMBL4685209 0.87 ALDH1A1 (0.37) MEN1KMT2AKCNMA1ALDH1A1AVPR2
SCHEMBL4685101 0.86 ALDH1A1 (0.36) MEN1KMT2AKCNMA1ALDH1A1AVPR2
SCHEMBL4686239 0.83 KCNMA1 (0.42) MEN1KMT2AKCNMA1ALDH1A1AVPR2
SCHEMBL4684092 0.80 WDR5 (0.36) MEN1KMT2AALDH1A1KDM4EMAPK1
SCHEMBL7342308 0.80 MAPT (0.39) MEN1KMT2AALDH1A1AVPR2AVPR1A
SCHEMBL4682279 0.79 ALDH1A1 (0.37) MEN1KMT2AKCNMA1ALDH1A1AVPR2
SCHEMBL4681077 0.78 AVPR2 (0.42) MEN1KMT2AALDH1A1AVPR2AVPR1A
SCHEMBL7335351 0.78 ALDH1A1 (0.37) MEN1KMT2AALDH1A1LMNAMAPT

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
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