SCHEMBL1680786

SCHEMBL1680786

CC(C)=Cc1cccc(C#N)c1

nearest known ligand 0.55

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
FBP1 P09467 3/20 0.55
PDCD1 Q15116 1/20 0.52
CD274 Q9NZQ7 1/20 0.52
GRIN2D O15399 2/20 0.50
GRIN3B O60391 2/20 0.50
GRIN1 Q05586 2/20 0.50
GRIN2A Q12879 2/20 0.50
GRIN2B Q13224 2/20 0.50
GRIN2C Q14957 2/20 0.50
GRIN3A Q8TCU5 2/20 0.50
P4HB P07237 11/20 0.45
ENPP2 Q13822 1/20 0.44
MAOA P21397 2/20 0.40
MAOB P27338 2/20 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
SCHEMBL31546284 0.87 FBP1 (0.54) FBP1PDCD1CD274GRIN2DGRIN3B
SCHEMBL28302510 0.82 ALDH1A1 (0.55) FBP1PDCD1CD274GRIN2DGRIN3B
SCHEMBL6981746 0.82 AKR1C3 (0.59) FBP1PDCD1CD274GRIN2DGRIN3B
Balazipone SCHEMBL636109 0.82 PDCD1 (0.55) FBP1PDCD1CD274GRIN2DGRIN3B
SCHEMBL5970912 0.82 PDCD1 (0.51) FBP1PDCD1CD274GRIN2DGRIN3B
SCHEMBL3115027 0.82 AKR1C3 (0.59) FBP1PDCD1CD274GRIN2DGRIN3B
SCHEMBL28372992 0.82 AKR1C3 (0.59) FBP1PDCD1CD274GRIN2DGRIN3B
SCHEMBL5970541 0.82 ALDH1A1 (0.55) FBP1PDCD1CD274GRIN2DGRIN3B
SCHEMBL1554030 0.81 SLC9A1 (0.48) FBP1
SCHEMBL6492531 0.81 FBP1 (0.55) FBP1PDCD1CD274GRIN2DGRIN3B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110195999-A1 NOVEL ANTIFUNGAL AGENT CONTAINING HETEROCYCLIC COMPOUND NAKAMOTO KAZUTAKA 2011-08-11 US disclosed
US-20110195999-A1 NOVEL ANTIFUNGAL AGENT CONTAINING HETEROCYCLIC COMPOUND NAKAMOTO KAZUTAKA 2011-08-11 US disclosed
US-7932272-B2 Antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2011-04-26 US disclosed
US-7932272-B2 Antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2011-04-26 US disclosed
US-20090227799-A1 Novel Antimalarial Agent Containing Heterocyclic Compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-09-10 US disclosed
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2007-05-10 US disclosed
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound EISAI R&D MANAGEMENT CO., LTD. (JP) 2007-05-10 US disclosed
EP-1782811-A1 NOVEL ANTIMALARIA AGENT CONTAINING HETEROCYCLIC COMPOUND Eisai R&D Management Co., Ltd. (JP) 2007-05-09 EP disclosed
EP-1669348-A1 NOVEL ANTIFUNGAL AGENT COMPRISING HETEROCYCLIC COMPOUND Eisai Co., Ltd. (JP) 2006-06-14 EP disclosed
EP-0458207-B1 Indole derivatives FUJISAWA PHARMACEUTICAL CO (JP) 1997-03-26 EP disclosed
US-5312829-A Testosterone 5alpha-reductase inhibitors FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1994-05-17 US disclosed
US-5212320-A Enzyme inhibitors FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1993-05-18 US disclosed
EP-0458207-A2 Indole derivatives FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1991-11-27 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20110195999-A1 NOVEL ANTIFUNGAL AGENT CONTAINING HETEROCYCLIC COMPOUND ERG28, CYP51A1, XPO1 FBP1 863/4885PDCD1 2133/4885CD274 1906/4885
US-20090227799-A1 Novel Antimalarial Agent Containing Heterocyclic Compound XPO1, THPO, G6PD FBP1 842/4885PDCD1 3995/4885CD274 4354/4885
US-20070105943-A1 Novel antifungal agent containing heterocyclic compound ERG28, DPM1, CYP51A1 FBP1 746/4885PDCD1 2014/4885CD274 1850/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.