SCHEMBL9549593

SCHEMBL9549593

COc1c(C)c(C)c(OC)c(C(CCCC#N)c2cccnc2)c1C

nearest known ligand 0.38

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TBXAS1 P24557 2/20 0.38
PDE4D Q08499 2/20 0.37
KCNA5 P22460 5/20 0.36
KCNH2 Q12809 2/20 0.34
GAA P10253 2/20 0.34
KDM4E B2RXH2 1/20 0.34
ALDH1A1 P00352 1/20 0.34
KMT2A Q03164 1/20 0.34
CYP19A1 P11511 1/20 0.34
KCNN4 O15554 1/20 0.34
MAPK1 P28482 1/20 0.34
CFTR P13569 1/20 0.33
SLC6A2 P23975 1/20 0.33
SLC6A4 P31645 1/20 0.33
SLC6A3 Q01959 1/20 0.33
GOPC Q9HD26 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
SCHEMBL9549752 0.95 TBXAS1 (0.41) TBXAS1PDE4DKCNA5KCNH2GAA
SCHEMBL9549777 0.87 PDE4D (0.48) TBXAS1PDE4DKCNA5KCNH2CYP19A1
SCHEMBL9308768 0.86 PBRM1 (0.37) KDM4EALDH1A1KMT2AMAPK1
SCHEMBL9549814 0.86 TBXAS1 (0.41) TBXAS1PDE4DKCNA5KCNH2GAA
SCHEMBL9549591 0.85 PDE4D (0.44) TBXAS1PDE4DKCNA5KCNH2CFTR
SCHEMBL9549672 0.85 TBXAS1 (0.43) TBXAS1PDE4DKCNA5KCNH2GAA
SCHEMBL9549767 0.84 PDE4D (0.43) PDE4DKCNA5KCNH2GAAKDM4E
SCHEMBL9549725 0.84 TBXAS1 (0.45) TBXAS1PDE4DKCNA5KCNH2SLC6A2
SCHEMBL9549723 0.84 TBXAS1 (0.45) TBXAS1PDE4DKCNA5KCNH2SLC6A2
SCHEMBL9549853 0.83 TBXAS1 (0.56) TBXAS1PDE4D

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5229385-A Thromboxane A2 and lipoxygenase inhibitors TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1993-07-20 US disclosed
US-5106858-A For disfunction of heart, brain, lung or kidney TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1992-04-21 US disclosed
EP-0234729-B1 QUINONE DERIVATIVES, THEIR PRODUCTION AND USE Takeda Chemical Industries, Ltd. (JP) 1991-12-27 EP disclosed
US-4985447-A USEFUL FOR TREATMENT AND PREVENTION OF DISEASES DUE TO DYSFUNCTION OF HEART, BRAIN, LUNG AND KIDNEY TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1991-01-15 US disclosed
US-4851413-A TREATMENT OF HEART, BRAIN, LUNG OR KIDNEY DISORDERS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1989-07-25 US disclosed
EP-0234729-A2 Quinone derivatives, their production and use Takeda Chemical Industries, Ltd. (JP) 1987-09-02 EP disclosed