SCHEMBL6479442

SCHEMBL6479442

COC(=O)c1ccc2occ(C#N)c2c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NQO2 P16083 2/20 0.53
MTNR1A P48039 1/20 0.46
MTNR1B P49286 1/20 0.46
GSK3B P49841 1/20 0.44
CA12 O43570 1/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
CA7 P43166 1/20 0.41
XDH P47989 1/20 0.41
CA9 Q16790 1/20 0.41
CA14 Q9ULX7 1/20 0.41
CREBBP Q92793 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.39
KDM4E B2RXH2 5/20 0.39
ALDH1A1 P00352 4/20 0.39
HPGD P15428 3/20 0.39
HSD17B10 Q99714 3/20 0.39
PSMB8 P28062 1/20 0.39
MAPT P10636 6/20 0.39
SMN1; SMN2 Q16637 4/20 0.39

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
SCHEMBL5226029 0.84 NQO2 (0.52) NQO2MTNR1AMTNR1BGSK3BCA12
SCHEMBL6479395 0.82 TTR (0.42) GSK3BXDHALDH1A1HPGDHSD17B10
SCHEMBL5226482 0.79 NQO2 (0.58) NQO2MTNR1AMTNR1BGSK3BCA12
SCHEMBL19740390 0.78 NQO2 (0.56) NQO2MTNR1AMTNR1BGSK3BCA12
SCHEMBL3494354 0.78 NQO2 (0.56) NQO2MTNR1AMTNR1BGSK3BCA12
SCHEMBL12365259 0.76 GSK3B (0.61) NQO2MTNR1AMTNR1BGSK3BL3MBTL1
SCHEMBL5228133 0.75 NQO2 (0.54) NQO2MTNR1AMTNR1BGSK3BCA12
SCHEMBL8148281 0.75 CA1 (0.52) CA12CA1CA2CA7XDH
SCHEMBL10512915 0.74 NPC1 (0.50) NQO2MTNR1AMTNR1BGSK3BKDM4E
SCHEMBL17858575 0.74 NQO2 (0.53) NQO2MTNR1AMTNR1BGSK3BCA12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6894042-B2 Azabicyclic compounds for the treatment of disease PHARMACIA & UPJOHN COMPANY (US) 2005-05-17 US disclosed
EP-1476448-A2 AZABICYCLIC COMPOUNDS FOR THE TREATMENT OF DISEASE PHARMACIA & UPJOHN COMPANY (US) 2004-11-17 EP disclosed
US-20040224976-A1 Azabicyclic compounds for the treatment of disease WALKER DANIEL PATRICK (US) 2004-11-11 US disclosed
EP-1404657-A1 PYRIDAZINONE Bayer HealthCare AG (DE) 2004-04-07 EP disclosed
US-20030232853-A1 Azabicyclic compounds for the treatment of disease PHARMACIA & UPJOHN COMPANY 2003-12-18 US disclosed
WO-2003070731-A2 AZABICYCLIC COMPOUNDS FOR THE TREATMENT OF DISEASE PHARMACIA & UPJOHN COMPANY (US) 2003-08-28 WO disclosed
WO-2003002541-A1 PYRIDAZINONE BAYER HEALTHCARE AG (DE) 2003-01-09 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-20030232853-A1 Azabicyclic compounds for the treatment of disease TPMT, MALT1, AZI2 NQO2 259/4885MTNR1A 1973/4885MTNR1B 1088/4885
US-20040224976-A1 Azabicyclic compounds for the treatment of disease TPMT, MALT1, AZI2 NQO2 259/4885MTNR1A 1973/4885MTNR1B 1088/4885

“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.