SCHEMBL5658401

SCHEMBL5658401

O=C1COc2ccc(CCN3CCC(C(=O)O)CC3)cc2N1

nearest known ligand 0.58

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HTR1A P08908 13/20 0.58
DRD2 P14416 8/20 0.58
HTR2A P28223 4/20 0.58
PARP1 P09874 3/20 0.57
SLC6A4 P31645 9/20 0.56
SLC6A2 P23975 1/20 0.56
SLC6A3 Q01959 1/20 0.56
HTR1D P28221 9/20 0.56
HTR1B P28222 9/20 0.56
HTR2C P28335 1/20 0.53
HTR2B P41595 1/20 0.53
KCNH2 Q12809 1/20 0.53
DRD4 P21917 4/20 0.53
DRD3 P35462 1/20 0.51

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
SCHEMBL532718 0.84 PARP1 (0.80) HTR1ADRD2HTR2APARP1SLC6A4
SCHEMBL3777754 0.82 HTR1A (0.58) HTR1ADRD2HTR2APARP1SLC6A4
SCHEMBL12346145 0.82 HTR1A (0.67) HTR1ADRD2HTR2APARP1SLC6A4
SCHEMBL5659998 0.80 ALDH1A1 (0.59) HTR1APARP1HTR1DHTR1B
SCHEMBL531687 0.80 DRD2 (0.66) HTR1ADRD2HTR2APARP1SLC6A4
SCHEMBL532657 0.80 DRD2 (0.81) HTR1ADRD2HTR2APARP1SLC6A4
SCHEMBL532067 0.80 DRD2 (0.66) HTR1ADRD2HTR2APARP1SLC6A4
SCHEMBL5763201 0.79 PARP1 (0.48) DRD2PARP1DRD4
SCHEMBL5655518 0.79 PARP1 (0.48) DRD2PARP1DRD4
SCHEMBL5655775 0.78 HTR2A (0.54) HTR1ADRD2HTR2AHTR2CKCNH2

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-7186730-B2 Bicyclic nitrogen-containing heterocyclic derivatives for use as antibacterials SMITHKLINE BEECHAM P.L.C. (GB) 2007-03-06 US claimed
EP-1392686-B1 BICYCLIC NITROGEN-CONTAINING HETEROCYCLIC DERIVATIVES FOR USE AS ANTIBACTERIALS SMITHKLINE BEECHAM PLC (GB) 2006-10-18 EP claimed
US-20040198755-A1 Bicyclic nitrogen-containing heterocyclic derivatives for use as antibacterials SMITHKLINE BEECHAM P.L.C. (GB) 2004-10-07 US claimed
US-7186730-B2 Bicyclic nitrogen-containing heterocyclic derivatives for use as antibacterials SMITHKLINE BEECHAM P.L.C. (GB) 2007-03-06 US disclosed
EP-1392686-B1 BICYCLIC NITROGEN-CONTAINING HETEROCYCLIC DERIVATIVES FOR USE AS ANTIBACTERIALS SMITHKLINE BEECHAM PLC (GB) 2006-10-18 EP disclosed
US-20040198755-A1 Bicyclic nitrogen-containing heterocyclic derivatives for use as antibacterials SMITHKLINE BEECHAM P.L.C. (GB) 2004-10-07 US 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 (1 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-20040198755-A1 Bicyclic nitrogen-containing heterocyclic derivatives for use as antibacterials NRDC, NUCB2, ASNS HTR1A 3274/4885DRD2 1004/4885HTR2A 3324/4885

“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.