SCHEMBL4685028

SCHEMBL4685028

COC(=O)CC1CCCN(C(=O)c2ccc(N)cc2OC)c2ccc(F)cc21

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.40
HTR4 Q13639 3/20 0.39
ACHE P22303 2/20 0.39
AVPR2 P30518 3/20 0.39
AVPR1A P37288 1/20 0.38
PDE2A O00408 1/20 0.37
ALDH1A1 P00352 1/20 0.37
HSD11B1 P28845 1/20 0.36
CDK1 P06493 1/20 0.36
CDK4 P11802 1/20 0.36
CCND1 P24385 1/20 0.36
CDK2 P24941 1/20 0.36
HTR2C P28335 1/20 0.36
CCR3 P51677 1/20 0.35
PDK1 Q15118 2/20 0.35
PDK2 Q15119 2/20 0.35
PDK3 Q15120 2/20 0.35
PDK4 Q16654 2/20 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
SCHEMBL4685811 0.89 AVPR2 (0.45) HTR4ACHEAVPR2AVPR1AALDH1A1
SCHEMBL4684718 0.86 ALDH1A1 (0.41) GAAAVPR2AVPR1AALDH1A1
SCHEMBL4697098 0.86 HDAC1 (0.42) AVPR2AVPR1ACCR3
SCHEMBL4686460 0.80 AVPR2 (0.48) AVPR2AVPR1AHTR2C
SCHEMBL4685448 0.79 AVPR2 (0.57) AVPR2AVPR1AHTR2CPDK1PDK2
SCHEMBL6600777 0.77 AVPR2 (0.59) AVPR2AVPR1A
SCHEMBL4685234 0.76 AVPR2 (0.45) AVPR2AVPR1AALDH1A1HTR2C
SCHEMBL7333794 0.76 ALDH1A1 (0.41) GAAALDH1A1
SCHEMBL4688323 0.76 AVPR2 (0.44) HTR4ACHEAVPR2AVPR1AALDH1A1
SCHEMBL4686239 0.76 KCNMA1 (0.42) AVPR2AVPR1AALDH1A1HTR2C

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