SCHEMBL12716639

SCHEMBL12716639

CCCN1CCC2(CCN(CC)C2)C1

nearest known ligand 0.52

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.52
DRD2 P14416 1/20 0.39
DRD3 P35462 1/20 0.39
OPRM1 P35372 2/20 0.37
OPRL1 P41146 2/20 0.37
S1PR4 O95977 1/20 0.34
S1PR1 P21453 1/20 0.34
S1PR3 Q99500 1/20 0.34
S1PR5 Q9H228 1/20 0.34
KDM4E B2RXH2 1/20 0.34
KCNH2 Q12809 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
SCHEMBL18820461 0.92 TSHR (0.46) TSHRDRD2DRD3OPRM1OPRL1
SCHEMBL25926415 0.91 TSHR (0.47) TSHRDRD2DRD3OPRM1OPRL1
SCHEMBL23559981 0.91 TSHR (0.47) TSHRDRD2DRD3OPRM1OPRL1
SCHEMBL15221484 0.89 TSHR (0.61) TSHRDRD2DRD3KDM4E
SCHEMBL21107120 0.86 TSHR (0.41) TSHRDRD2DRD3OPRM1OPRL1
SCHEMBL24841879 0.86 OPRM1 (0.45) TSHRDRD2DRD3OPRM1OPRL1
SCHEMBL24802215 0.85 OPRM1 (0.39) TSHRDRD2DRD3OPRM1OPRL1
SCHEMBL12714687 0.83 TSHR (0.49) TSHRDRD2DRD3OPRM1OPRL1
SCHEMBL24204299 0.83 OPRM1 (0.40) TSHRDRD2DRD3OPRM1OPRL1
SCHEMBL17485295 0.83 TSHR (0.52) TSHRDRD2DRD3OPRM1OPRL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110086842-A1 Pyrimidines as PLK inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-04-14 US disclosed
US-20090163465-A1 Pyrimidines as PLK inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-06-25 US disclosed
US-20090149438-A1 Pyrimidines as PLK inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-06-11 US disclosed
US-7521457-B2 Pyrimidines as PLK inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-04-21 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 (3 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-20090163465-A1 Pyrimidines as PLK inhibitors PLK2, PLK3, TYMP TSHR 1656/4885DRD2 3620/4885DRD3 2869/4885
US-20110086842-A1 Pyrimidines as PLK inhibitors PLK2, PLK3, TYMP TSHR 1656/4885DRD2 3620/4885DRD3 2869/4885
US-20090149438-A1 Pyrimidines as PLK inhibitors PLK2, PLK3, TYMP TSHR 1656/4885DRD2 3620/4885DRD3 2869/4885

“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.