SCHEMBL527932

SCHEMBL527932

COc1ccccc1C1CN(C(=O)OC(C)(C)C)CC1N

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDE4B Q07343 9/20 0.49
RORC P51449 1/20 0.46
CACNB4 O00305 1/20 0.42
CACNA1A O00555 1/20 0.42
CACNA1G O43497 1/20 0.42
CACNG3 O60359 1/20 0.42
CACNA1F O60840 1/20 0.42
CACNA1H O95180 1/20 0.42
CACNB3 P54284 1/20 0.42
CACNA2D1 P54289 1/20 0.42
CACNG7 P62955 1/20 0.42
CACNA1B Q00975 1/20 0.42
CACNA1D Q01668 1/20 0.42
CACNB1 Q02641 1/20 0.42
CACNG1 Q06432 1/20 0.42
CACNB2 Q08289 1/20 0.42
CACNA1S Q13698 1/20 0.42
CACNA1C Q13936 1/20 0.42
CACNA1E Q15878 1/20 0.42
CACNA2D4 Q7Z3S7 1/20 0.42

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
SCHEMBL148144 0.84 RORC (0.49) PDE4BRORCNAMPTDPP4MEN1
SCHEMBL148143 0.84 RORC (0.49) PDE4BRORCNAMPTDPP4MEN1
SCHEMBL148142 0.84 RORC (0.49) PDE4BRORCNAMPTDPP4MEN1
SCHEMBL527646 0.84 DPP4 (0.53) PDE4BRORCNAMPTDPP4MEN1
SCHEMBL1725669 0.84 RORC (0.49) PDE4BRORCNAMPTDPP4MEN1
SCHEMBL25044121 0.83 MEN1 (0.51) PDE4BRORCCACNB4CACNA1ACACNA1G
SCHEMBL528706 0.82 KDM1A (0.47) RORCNAMPTDPP4MEN1KMT2A
SCHEMBL2331698 0.81 RORC (0.62) PDE4BRORCNAMPTGPR119
SCHEMBL15730035 0.81 RORC (0.62) PDE4BRORCNAMPTGPR119
SCHEMBL376884 0.81 RORC (0.62) PDE4BRORCNAMPTGPR119

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-10087166-B2 Cyclic amine azaheterocyclic carboxamides MERCK PATENT GMBH (DE) 2018-10-02 US disclosed
US-20170129877-A1 Cyclic Amine Azaheterocyclic Carboxamides MERCK PATENT GMBH (DE) 2017-05-11 US disclosed
US-9586938-B2 Cyclic amine azaheterocyclic carboxamides MERCK PATENT GMBH (DE) 2017-03-07 US disclosed
US-20130217709-A1 Cyclic Amine Azaheterocyclic Carboxamides MERCK PATENT GMBH (DE) 2013-08-22 US disclosed
EP-2598497-A1 CYCLIC AMINE AZAHETEROCYCLIC CARBOXAMIDES Merck Patent GmbH (DE) 2013-06-05 EP disclosed
WO-2012016001-A1 CYCLIC AMINE AZAHETEROCYCLIC CARBOXAMIDES MERCK PATENT GMBH (DE) 2012-02-02 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 (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-20130217709-A1 Cyclic Amine Azaheterocyclic Carboxamides MKI67, AZI2, PCNA PDE4B 676/4885RORC 1474/4885CACNB4 4821/4885
US-20170129877-A1 Cyclic Amine Azaheterocyclic Carboxamides MKI67, AZI2, PCNA PDE4B 676/4885RORC 1474/4885CACNB4 4821/4885
US-10087166-B2 Cyclic amine azaheterocyclic carboxamides MKI67, AZI2, PCNA PDE4B 676/4885RORC 1474/4885CACNB4 4821/4885

“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.