SCHEMBL3918769

SCHEMBL3918769

CCCCNC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)n(CC2CCCCC2)c1C

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 9/20 0.53
HTR2A P28223 8/20 0.53
HTR2C P28335 8/20 0.53
AR P10275 1/20 0.51
ALDH1A1 P00352 3/20 0.44
HPGD P15428 1/20 0.44
MAPT P10636 2/20 0.43
MEN1 O00255 1/20 0.43
LMNA P02545 1/20 0.43
CRHBP P24387 1/20 0.43
HTT P42858 1/20 0.43
KMT2A Q03164 1/20 0.43
CRHR2 Q13324 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
MGLL Q99685 2/20 0.43
TBXA2R P21731 3/20 0.42
SLC6A2 P23975 1/20 0.42
DRD3 P35462 1/20 0.42
ALOX12 P18054 1/20 0.41
RORC P51449 1/20 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
SCHEMBL3920295 0.89 HTR2A (0.57) SLC6A4HTR2AHTR2CALDH1A1HPGD
SCHEMBL5044794 0.87 AR (0.43) SLC6A4HTR2AHTR2CARALDH1A1
SCHEMBL3922364 0.87 HTR2A (0.54) SLC6A4HTR2AHTR2CALDH1A1HPGD
SCHEMBL13602697 0.87 HTR2A (0.55) SLC6A4HTR2AHTR2CALDH1A1HPGD
SCHEMBL3916542 0.87 HTR2A (0.62) SLC6A4HTR2AHTR2CALDH1A1HPGD
SCHEMBL3919179 0.87 HTR2A (0.55) SLC6A4HTR2AHTR2CALDH1A1HPGD
SCHEMBL3919207 0.87 HTR2A (0.55) SLC6A4HTR2AHTR2CALDH1A1HPGD
SCHEMBL3928561 0.87 HTR2A (0.66) SLC6A4HTR2AHTR2CALDH1A1HTT
SCHEMBL13602481 0.86 HTR2A (0.55) SLC6A4HTR2AHTR2CALDH1A1HPGD
SCHEMBL3921019 0.85 ALDH1A1 (0.61) SLC6A4HTR2AHTR2CALDH1A1HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1583742-B1 CB 1 RECEPTOUR INVERSE AGONISTS HOFFMANN LA ROCHE (CH) 2009-12-02 EP claimed
US-7294644-B2 CB 1 receptor inverse agonists HOFFMANN-LA ROCHE INC. (US) 2007-11-13 US claimed
EP-1583742-A1 NOVEL CB 1 RECEPTOUR INVERSE AGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2005-10-12 EP claimed
US-20040167129-A1 Novel CB 1 receptor inverse agonists HOFFMANN-LA ROCHE INC. 2004-08-26 US claimed
WO-2004060870-A1 NOVEL CB 1 RECEPTOUR INVERSE AGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2004-07-22 WO claimed
EP-1583742-B1 CB 1 RECEPTOUR INVERSE AGONISTS HOFFMANN LA ROCHE (CH) 2009-12-02 EP disclosed
US-7579369-B2 CB 1 receptor inverse agonists HOFFMANN-LA ROCHE INC. (US) 2009-08-25 US disclosed
US-7579369-B2 CB 1 receptor inverse agonists HOFFMANN-LA ROCHE INC. (US) 2009-08-25 US disclosed
US-7294644-B2 CB 1 receptor inverse agonists HOFFMANN-LA ROCHE INC. (US) 2007-11-13 US disclosed
US-20070238754-A1 Novel CB 1 receptor inverse agonists MAYWEG ALEXANDER 2007-10-11 US disclosed
US-20070238754-A1 Novel CB 1 receptor inverse agonists MAYWEG ALEXANDER 2007-10-11 US disclosed
EP-1583742-A1 NOVEL CB 1 RECEPTOUR INVERSE AGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2005-10-12 EP disclosed
US-20040167129-A1 Novel CB 1 receptor inverse agonists HOFFMANN-LA ROCHE INC. 2004-08-26 US disclosed
WO-2004060870-A1 NOVEL CB 1 RECEPTOUR INVERSE AGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2004-07-22 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-20040167129-A1 Novel CB 1 receptor inverse agonists CNR1, CNR2, ARRB1 SLC6A4 830/4885HTR2A 251/4885HTR2C 180/4885
US-20070238754-A1 Novel CB 1 receptor inverse agonists CNR1, CNR2, GPR139 SLC6A4 853/4885HTR2A 255/4885HTR2C 240/4885

“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.