SCHEMBL3383060

SCHEMBL3383060

O=C(OCc1ccccc1)c1cnc(Cl)nc1C(F)(F)F

nearest known ligand 0.57

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ XPO1 O14980 3/20 0.57
▸ ATF1 P18846 10/20 0.56
▸ NFKB1 P19838 10/20 0.56
▸ POLB P06746 1/20 0.52
▸ KDM4E B2RXH2 1/20 0.47
▸ ALDH1A1 P00352 2/20 0.47
▸ TDP1 Q9NUW8 1/20 0.46
▸ JUN P05412 1/20 0.44
▸ NFKB2 Q00653 1/20 0.44
▸ RELA Q04206 1/20 0.44
▸ EGLN1 Q9GZT9 1/20 0.44
▸ CNR2 P34972 2/20 0.44

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
SCHEMBL11612611 0.83 POLB (0.62) POLBKDM4EALDH1A1TDP1EGLN1
SCHEMBL30617280 0.80 KDM4E (0.71) XPO1ATF1NFKB1KDM4EJUN
SCHEMBL3381334 0.79 CNR2 (0.72) CNR2
SCHEMBL8396850 0.76 XPO1 (0.65) XPO1ATF1NFKB1JUNNFKB2
SCHEMBL473934 0.76 ATF1 (0.62) XPO1ATF1NFKB1KDM4EALDH1A1
SCHEMBL6477545 0.75 GAA (0.51) NFKB1KDM4EALDH1A1JUNNFKB2
SCHEMBL5077116 0.75 CNR2 (0.73) ALDH1A1CNR2
SCHEMBL16814236 0.75 POLB (0.52) POLBALDH1A1TDP1EGLN1
SCHEMBL480176 0.75 XPO1 (0.62) XPO1ATF1NFKB1JUNNFKB2
SCHEMBL13069667 0.74 CNR2 (0.58) CNR2

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1878725-B1 Pyrimidine derivatives and their use as CB2 modulators GLAXO GROUP LTD (GB) 2010-11-24 — — EP disclosed
US-20100041654-A1 Pyrimidine Derivatives And Their Use As CB2 Modulators EATHERTON ANDREW JOHN 2010-02-18 — — US disclosed
US-7635701-B2 Pyrimidine derivatives and their use as CB2 modulators GLAXO GROUP LIMITED (GB) 2009-12-22 — — US disclosed
US-20080132505-A1 Combination Of Cb2 Modulators And Pde4 Inhibitors For Use In Medicine GLAXO GROUP LIMITED 2008-06-05 — — US disclosed
EP-1878725-A2 Pyrimidine derivatives and their use as CB2 modulators GLAXO GROUP LIMITED (GB) 2008-01-16 — — EP disclosed
EP-1539712-B1 PYRIMIDINE DERIVATIVES AND THEIR USE AS CB2 MODULATORS GLAXO GROUP LTD (GB) 2007-11-07 — — EP disclosed
US-20060293354-A1 Pyrimidine derivatives and their use as CB2 modulators GLAXO GROUP LIMITED (GB) 2006-12-28 — — US disclosed
EP-1736470-A2 Pyrimidine derivatives as CB2 cannabinoid receptor modulators GLAXO GROUP LIMITED (GB) 2006-12-27 — — EP disclosed
EP-1732561-A1 COMBINATION OF CB2 MODULATORS AND PDE4 INHIBITORS FOR USE IN MEDICINE GLAXO GROUP LIMITED (GB) 2006-12-20 — — EP disclosed
US-20060247261-A1 Pyrimidine compounds GLAXO GROUP LIMITED (GB) 2006-11-02 — — US disclosed
EP-1534687-A1 PYRIMIDINE COMPOUNDS GLAXO GROUP LIMITED (GB) 2005-06-01 — — EP disclosed
US-20040210051-A1 N-alkanoylphenylalanine derivatives CHEN LI (US) 2004-10-21 — — US disclosed
US-6806365-B2 ACTIVITY AS INHIBITORS OF BINDING BETWEEN VCAM-1 AND CELLS EXPRESSING VLA-4. SUCH COMPOUNDS ARE USEFUL FOR TREATING DISEASES WHOSE SYMPTOMS AND/OR DAMAGE ARE RELATED TO THE BINDING OF VCAM-1 TO CELLS EXPRESSING VLA-4. HOFFMANN-LA ROCHER INC. 2004-10-19 — — US disclosed
WO-2004018434-A1 PYRIMIDINE COMPOUNDS GLAXO GROUP LIMITED (GB) 2004-03-04 — — WO disclosed
WO-2004018433-A1 PYRIMIDINE DERIVATIVES AND THEIR USE AS CB2 MODULATORS GLAXO GROUP LIMITED (GB) 2004-03-04 — — WO disclosed
EP-1005446-B1 N-AROYLPHENYLALANINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2004-02-25 — — EP disclosed
US-20030109459-A1 N-alkanoylphenylalamine derivatives CHEN LI (US) 2003-06-12 — — US disclosed
US-6455550-B1 INHIBITORS OF BINDING BETWEEN VASCULAR CELL ADHESION MOLECULES AND CELLS EXPRESSING VLA-4 INTEGRIN; ANTIINFLAMMATORY AGENTS HOFFMANN-LA ROCHE INC. 2002-09-24 — — US disclosed
EP-1005446-A1 N-AROYLPHENYLALANINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2000-06-07 — — EP disclosed
WO-1999010313-A1 N-AROYLPHENYLALANINE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 1999-03-04 — — 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 (6 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-20030109459-A1 N-alkanoylphenylalamine derivatives VCAM1, ICAM1, SELL XPO1 4783/4885ATF1 2368/4885NFKB1 159/4885
US-20040210051-A1 N-alkanoylphenylalanine derivatives VCAM1, ICAM1, CD59 XPO1 4616/4885ATF1 2604/4885NFKB1 704/4885
US-20060293354-A1 Pyrimidine derivatives and their use as CB2 modulators CNR2, CNR1, P2RX3 XPO1 2221/4885ATF1 889/4885NFKB1 2405/4885
US-20060247261-A1 Pyrimidine compounds CNR2, CNR1, P2RX5 XPO1 1383/4885ATF1 1888/4885NFKB1 2047/4885
US-20100041654-A1 Pyrimidine Derivatives And Their Use As CB2 Modulators CNR2, CNR1, P2RY2 XPO1 2382/4885ATF1 1190/4885NFKB1 2616/4885
US-20080132505-A1 Combination Of Cb2 Modulators And Pde4 Inhibitors For Use In Medicine CNR2, CNR1, PDE4A XPO1 3505/4885ATF1 225/4885NFKB1 2991/4885

“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.

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