SCHEMBL4682882

SCHEMBL4682882

COc1cc(C(=O)N2c3ccc(Cl)cc3C(N(C)CCN(C)C)CCC2C=C=O)ccc1NC(=O)c1ccccc1Br

nearest known ligand 0.38

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PYGL P06737 1/20 0.38
AVPR2 P30518 6/20 0.38
AVPR1A P37288 6/20 0.38
AVPR1B P47901 3/20 0.38
SPTLC2 O15270 1/20 0.37
NPC1 O15118 1/20 0.37
HPGD P15428 1/20 0.37
RAB9A P51151 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
TP53 P04637 1/20 0.35
POLB P06746 1/20 0.34
F10 P00742 1/20 0.34
ALDH1A1 P00352 1/20 0.34
METAP2 P50579 1/20 0.33
KMT2A Q03164 1/20 0.33
CCNK O75909 1/20 0.33
CDK12 Q9NYV4 1/20 0.33

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
SCHEMBL4684494 0.94 AVPR2 (0.38) PYGLAVPR2AVPR1AAVPR1BSPTLC2
SCHEMBL4682154 0.84 SMN1; SMN2 (0.36) PYGLAVPR2AVPR1AAVPR1BSPTLC2
SCHEMBL4743947 0.76 GRM4 (0.39) AVPR2AVPR1ASPTLC2NPC1RAB9A
SCHEMBL4682878 0.75 AVPR2 (0.44) PYGLAVPR2AVPR1AAVPR1BSPTLC2
SCHEMBL4682873 0.75 AVPR2 (0.45) PYGLAVPR2AVPR1AAVPR1BSPTLC2
SCHEMBL4687810 0.74 AVPR2 (0.48) PYGLAVPR2AVPR1AAVPR1BSPTLC2
SCHEMBL4682142 0.73 AVPR2 (0.44) PYGLAVPR2AVPR1AAVPR1BSPTLC2
SCHEMBL4684492 0.70 AVPR2 (0.45) PYGLAVPR2AVPR1AAVPR1BSPTLC2
SCHEMBL7354620 0.70 AVPR2 (0.53) AVPR2AVPR1AAVPR1B
SCHEMBL7350221 0.70 SPTLC2 (0.51) AVPR2AVPR1AAVPR1BSPTLC2ALDH1A1

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
EP-0620003-B1 VASOPRESSIN ANTAGONIST AND OXYTOCIN ANTAGONIST OTSUKA PHARMA CO LTD (JP) 2008-01-16 EP claimed
EP-0620003-A1 VASOPRESSIN ANTAGONIST AND OXYTOCIN ANTAGONIST OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1994-10-19 EP claimed
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-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