SCHEMBL4687153

SCHEMBL4687153

COc1cc(C(=O)N2CCCC(CC(=O)N3CCCN(C)CC3)c3cc(Cl)ccc32)ccc1NC(=O)c1ccccc1Br

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AVPR2 P30518 13/20 0.48
AVPR1A P37288 11/20 0.48
AVPR1B P47901 8/20 0.48
SPTLC2 O15270 1/20 0.41
ALDH1A1 P00352 1/20 0.41
ABCB11 O95342 1/20 0.40
ADRB2 P07550 1/20 0.40
HTR1A P08908 1/20 0.40
ADORA3 P0DMS8 1/20 0.40
CHRM1 P11229 1/20 0.40
TBXA2R P21731 1/20 0.40
HTR2C P28335 1/20 0.40
HRH1 P35367 1/20 0.40
OPRM1 P35372 1/20 0.40
GLP1R P43220 1/20 0.40
TMEM97 Q5BJF2 1/20 0.40
FFAR4 Q5NUL3 1/20 0.40
GPR119 Q8TDV5 1/20 0.40
MEN1 O00255 1/20 0.40
USP2 O75604 1/20 0.40

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
SCHEMBL4683086 0.98 AVPR2 (0.46) AVPR2AVPR1AAVPR1BSPTLC2ALDH1A1
SCHEMBL7334156 0.91 AVPR2 (0.51) AVPR2AVPR1AAVPR1BABCB11ADRB2
Hydrochloric Acid SCHEMBL4686990 0.91 SPTLC2 (0.50) AVPR2AVPR1AAVPR1BSPTLC2ALDH1A1
SCHEMBL4687862 0.90 AVPR2 (0.47) AVPR2AVPR1AAVPR1BSPTLC2ALDH1A1
SCHEMBL4687810 0.86 AVPR2 (0.48) AVPR2AVPR1AAVPR1BSPTLC2ALDH1A1
SCHEMBL4682873 0.83 AVPR2 (0.45) AVPR2AVPR1AAVPR1BSPTLC2ALDH1A1
SCHEMBL4684483 0.82 AVPR2 (0.46) AVPR2AVPR1AAVPR1BSPTLC2ALDH1A1
SCHEMBL4682372 0.81 AVPR2 (0.50) AVPR2AVPR1AAVPR1BSPTLC2ABCB11
Hydrochloric Acid SCHEMBL4681785 0.79 AVPR2 (0.51) AVPR2AVPR1AAVPR1BABCB11ADRB2
SCHEMBL4698258 0.79 AVPR2 (0.52) AVPR2AVPR1AAVPR1BSPTLC2ABCB11

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-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-0620003-A1 VASOPRESSIN ANTAGONIST AND OXYTOCIN ANTAGONIST OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1994-10-19 EP disclosed