SCHEMBL4459981

SCHEMBL4459981

O=S(=O)(c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CNR1 P21554 4/20 1.00
ALDH1A1 P00352 3/20 0.52
LMNA P02545 3/20 0.52
TSHR P16473 2/20 0.52
MCOLN3 Q8TDD5 2/20 0.52
THRB P10828 1/20 0.52
NPSR1 Q6W5P4 1/20 0.52
PKM P14618 4/20 0.51
PKLR P30613 2/20 0.51
L3MBTL1 Q9Y468 1/20 0.51
SMN1; SMN2 Q16637 1/20 0.50
GAA P10253 1/20 0.49
USP2 O75604 1/20 0.49
MEN1 O00255 1/20 0.48
KMT2A Q03164 1/20 0.48
NPC1 O15118 1/20 0.47
RAB9A P51151 1/20 0.47

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
SCHEMBL4460822 0.99 CNR1 (0.97) CNR1ALDH1A1LMNATSHRMCOLN3
SCHEMBL4466755 0.93 CNR1 (0.86) CNR1ALDH1A1LMNATSHRMCOLN3
SCHEMBL4468447 0.90 CNR1 (0.81) CNR1ALDH1A1LMNATSHRNPSR1
SCHEMBL4460146 0.88 CNR1 (0.79) CNR1ALDH1A1LMNATSHRPKM
SCHEMBL4462997 0.88 CNR1 (0.78) CNR1ALDH1A1LMNATSHRNPSR1
SCHEMBL4467464 0.87 CNR1 (0.77) CNR1ALDH1A1LMNATSHRMCOLN3
SCHEMBL4460616 0.87 CNR1 (0.77) CNR1ALDH1A1LMNANPSR1PKM
SCHEMBL4468884 0.87 CNR1 (0.77) CNR1LMNATSHRPKMPKLR
SCHEMBL4461762 0.86 CNR1 (0.76) CNR1ALDH1A1LMNATHRBPKM
SCHEMBL4460888 0.83 CNR1 (0.71) CNR1ALDH1A1LMNATSHRMCOLN3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1532132-B1 NOVEL BENZODIOXOLES HOFFMANN LA ROCHE (CH) 2008-03-19 EP claimed
US-6900227-B2 Benzodioxole derivatives HOFFMANN-LA ROCHE INC. (US) 2005-05-31 US claimed
EP-1532132-A1 NOVEL BENZODIOXOLES F.HOFFMANN-LA ROCHE AG (CH) 2005-05-25 EP claimed
US-20040142922-A1 Benzodioxole derivatives HOFFMANN-LA ROCHE INC. 2004-07-22 US claimed
WO-2004013120-A1 NOVEL BENZODIOXOLES F. HOFFMANN-LA ROCHE AG (CH) 2004-02-12 WO claimed
US-7576088-B2 Benzodioxole derivatives HOFFMAN-LA ROCHE INC. (US) 2009-08-18 US disclosed
US-7576088-B2 Benzodioxole derivatives HOFFMAN-LA ROCHE INC. (US) 2009-08-18 US disclosed
US-7576088-B2 Benzodioxole derivatives HOFFMAN-LA ROCHE INC. (US) 2009-08-18 US disclosed
EP-1532132-B1 NOVEL BENZODIOXOLES HOFFMANN LA ROCHE (CH) 2008-03-19 EP disclosed
EP-1532132-B1 NOVEL BENZODIOXOLES HOFFMANN LA ROCHE (CH) 2008-03-19 EP disclosed
US-20050143373-A1 Benzodioxole derivatives ALANINE ALEXANDER (FR) 2005-06-30 US disclosed
US-6900227-B2 Benzodioxole derivatives HOFFMANN-LA ROCHE INC. (US) 2005-05-31 US disclosed
EP-1532132-A1 NOVEL BENZODIOXOLES F.HOFFMANN-LA ROCHE AG (CH) 2005-05-25 EP disclosed
US-20040142922-A1 Benzodioxole derivatives HOFFMANN-LA ROCHE INC. 2004-07-22 US disclosed
WO-2004013120-A1 NOVEL BENZODIOXOLES F. HOFFMANN-LA ROCHE AG (CH) 2004-02-12 WO 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 (2 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-20050143373-A1 Benzodioxole derivatives CNR2, CNR1, GPR119 CNR1 2/4885ALDH1A1 607/4885LMNA 3995/4885
US-20040142922-A1 Benzodioxole derivatives CNR1, CNR2, GPR119 CNR1 1/4885ALDH1A1 299/4885LMNA 4186/4885

“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.