SCHEMBL3986591

SCHEMBL3986591

c1ccc(-c2csc(CN3CCN4CCC3CC4)c2)cc1

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CYP11B1 P15538 1/20 0.45
CYP11B2 P19099 1/20 0.45
S1PR1 P21453 3/20 0.39
SIGMAR1 Q99720 1/20 0.36
KLKB1 P03952 1/20 0.35
KLK1 P06870 1/20 0.35
S1PR3 Q99500 1/20 0.33
MMP12 P39900 1/20 0.33
DRD2 P14416 1/20 0.33
DRD4 P21917 1/20 0.33
DRD3 P35462 1/20 0.33
CHRNA7 P36544 1/20 0.33
HTR3A P46098 1/20 0.33

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
SCHEMBL13965256 0.87 SIGMAR1 (0.40) CYP11B1CYP11B2S1PR1SIGMAR1DRD2
SCHEMBL3988522 0.85 DYRK1A (0.45) CYP11B1CYP11B2KLKB1KLK1
SCHEMBL13965255 0.84 MMP2 (0.39) MMP12HTR3A
SCHEMBL3984797 0.83 HRH3 (0.35) CYP11B1CYP11B2SIGMAR1CHRNA7HTR3A
SCHEMBL3985158 0.77 SIGMAR1 (0.48) SIGMAR1
SCHEMBL3986058 0.77 CYP2E1 (0.44) CYP11B1CYP11B2SIGMAR1CHRNA7HTR3A
SCHEMBL5228198 0.76 SIGMAR1 (0.42) CYP11B1CYP11B2SIGMAR1DRD2DRD4
SCHEMBL14528290 0.76 SIGMAR1 (0.42) CYP11B1CYP11B2SIGMAR1DRD2DRD4
SCHEMBL3989432 0.75 DRD2 (0.56) DRD2DRD4DRD3CHRNA7HTR3A
SCHEMBL3991069 0.75 HCRTR1 (0.41) SIGMAR1DRD2DRD4DRD3CHRNA7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1673372-B1 NON-AMIDE NONANES ASTRAZENECA AB (SE) 2007-05-30 EP claimed
JP-2007506723-A 2007-03-22 JP claimed
US-20070043031-A1 4-(thiazol-5-ylmethyl)-1,4-diaza-bicyclo[3.2.2]nonane; 4-(2-phenyl-imidazol-5-ylmethyl)-1,4-diaza-bicyclo[3.2.2]nonane; nicotinic acetylcholine receptor agonists; diagnostics; amidation of 1,4-diaza-bicyclo[3.2.2]nonane, reduction and reductive amination ASTRAZENECA AB (SE) 2007-02-22 US claimed
EP-1673372-A1 NON-AMIDE NONANES AstraZeneca AB (SE) 2006-06-28 EP claimed
WO-2005030777-A1 NON-AMIDE NONANES ASTRAZENECA AB (SE) 2005-04-07 WO claimed
US-7482338-B2 Non-amide nonanes ASTRAZENECA AB (SE) 2009-01-27 US disclosed
US-7482338-B2 Non-amide nonanes ASTRAZENECA AB (SE) 2009-01-27 US disclosed
EP-1673372-B1 NON-AMIDE NONANES ASTRAZENECA AB (SE) 2007-05-30 EP disclosed
EP-1673372-B1 NON-AMIDE NONANES ASTRAZENECA AB (SE) 2007-05-30 EP disclosed
US-20070043031-A1 4-(thiazol-5-ylmethyl)-1,4-diaza-bicyclo[3.2.2]nonane; 4-(2-phenyl-imidazol-5-ylmethyl)-1,4-diaza-bicyclo[3.2.2]nonane; nicotinic acetylcholine receptor agonists; diagnostics; amidation of 1,4-diaza-bicyclo[3.2.2]nonane, reduction and reductive amination ASTRAZENECA AB (SE) 2007-02-22 US disclosed
US-20070043031-A1 4-(thiazol-5-ylmethyl)-1,4-diaza-bicyclo[3.2.2]nonane; 4-(2-phenyl-imidazol-5-ylmethyl)-1,4-diaza-bicyclo[3.2.2]nonane; nicotinic acetylcholine receptor agonists; diagnostics; amidation of 1,4-diaza-bicyclo[3.2.2]nonane, reduction and reductive amination ASTRAZENECA AB (SE) 2007-02-22 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-20070043031-A1 4-(thiazol-5-ylmethyl)-1,4-diaza-bicyclo[3.2.2]nonane; 4-(2-phenyl-imidazol-5-ylmethyl)-1,4-diaza-bicyclo[3.2.2]nonane; nicotinic acetylcholine receptor agonists; diagnostics; amidation of 1,4-diaza-bicyclo[3.2.2]nonane, reduction and reductive amination CHRND, CHRNE, CHRM2 CYP11B1 1790/4885CYP11B2 1178/4885S1PR1 2504/4885

“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.