SCHEMBL4685181

SCHEMBL4685181

[O]CC[S+]([O-])c1ccccn1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC8 Q9BY41 1/20 0.35
LMNA P02545 2/20 0.33
P4HTM Q9NXG6 2/20 0.33
KDM4E B2RXH2 2/20 0.33
POLB P06746 2/20 0.33
CYP1A2 P05177 1/20 0.33
CCR1 P32246 1/20 0.33
CCR5 P51681 1/20 0.33
CCR8 P51685 1/20 0.33
METAP1 P53582 1/20 0.33
BLM P54132 1/20 0.33
HIF1A Q16665 1/20 0.33
DOHH Q9BU89 1/20 0.33
CES2 O00748 1/20 0.32
CES1 P23141 1/20 0.32
SMN1; SMN2 Q16637 2/20 0.32
GAA P10253 2/20 0.32
NAPRT Q6XQN6 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31
MEN1 O00255 1/20 0.31

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
SCHEMBL4681960 0.89 HDAC8 (0.33) HDAC8LMNAP4HTMKDM4EPOLB
SCHEMBL4685253 0.87 HDAC8 (0.32) HDAC8LMNAP4HTMKDM4EPOLB
SCHEMBL4697503 0.86 HDAC8 (0.31) HDAC8HRH1
SCHEMBL4686082 0.86 HDAC8 (0.31) HDAC8HRH1
SCHEMBL4687366 0.84 HDAC8 (0.38) HDAC8LMNAP4HTMKDM4EPOLB
SCHEMBL4685183 0.81 LMNA (0.33) HDAC8LMNAP4HTMKDM4EPOLB
SCHEMBL8778187 0.81 KDM4E (0.33) HDAC8LMNAP4HTMKDM4EPOLB
SCHEMBL8778184 0.81 KCNA5 (0.36) LMNAP4HTMKDM4EPOLBCYP1A2
SCHEMBL10972097 0.79 TDP1 (0.34) HDAC8LMNAP4HTMKDM4EPOLB
SCHEMBL11371215 0.79 ALDH1A1 (0.45) LMNAP4HTMKDM4ECYP1A2CES2

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