SCHEMBL4685253

SCHEMBL4685253

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

nearest known ligand 0.33

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HDAC8 Q9BY41 1/20 0.32
KDM4E B2RXH2 1/20 0.30
LMNA P02545 1/20 0.30
CYP1A2 P05177 1/20 0.30
POLB P06746 1/20 0.30
CCR1 P32246 1/20 0.30
CCR5 P51681 1/20 0.30
CCR8 P51685 1/20 0.30
METAP1 P53582 1/20 0.30
BLM P54132 1/20 0.30
HIF1A Q16665 1/20 0.30
DOHH Q9BU89 1/20 0.30
P4HTM Q9NXG6 1/20 0.30

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
SCHEMBL4686082 0.98 HDAC8 (0.31) HDAC8
SCHEMBL4697503 0.98 HDAC8 (0.31) HDAC8
SCHEMBL4681960 0.95 HDAC8 (0.33) HDAC8KDM4ELMNACYP1A2POLB
SCHEMBL4685181 0.87 HDAC8 (0.35) HDAC8KDM4ELMNACYP1A2POLB
SCHEMBL5712290 0.83 LMNA (0.39) KDM4ELMNACYP1A2
SCHEMBL8629466 0.83 SMN1; SMN2 (0.31) KDM4ELMNACYP1A2POLBCCR1
SCHEMBL10972097 0.82 TDP1 (0.34) HDAC8KDM4ELMNACYP1A2POLB
SCHEMBL4697504 0.81 FLT3 (0.32) KDM4ELMNA
SCHEMBL4686084 0.81 FLT3 (0.32) KDM4ELMNA
SCHEMBL11639333 0.81 CYP2D6 (0.39) KDM4ELMNACYP1A2

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