SCHEMBL528490

SCHEMBL528490

COc1ccc(C2CN(C(=O)OC(C)(C)C)CC2N)cc1F

nearest known ligand 0.59

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PDE4B Q07343 13/20 0.59
KDM1A O60341 2/20 0.54
RORC P51449 1/20 0.45
PDE4A P27815 1/20 0.43
PDE4C Q08493 1/20 0.43
PDE4D Q08499 1/20 0.43
PDE5A O76074 2/20 0.42
SLC6A2 P23975 1/20 0.42
SLC6A4 P31645 1/20 0.42
SLC6A3 Q01959 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
SCHEMBL19271002 0.89 PDE4B (0.49) PDE4BRORC
SCHEMBL1974158 0.89 PDE4B (0.49) PDE4BRORC
SCHEMBL528143 0.86 PDE4B (0.47) PDE4BRORC
SCHEMBL528914 0.85 TACR3 (0.49) PDE4BRORC
SCHEMBL528686 0.84 PDE4B (0.47) PDE4BRORC
SCHEMBL528928 0.83 PDE4B (0.47) PDE4BRORC
SCHEMBL528565 0.82 RORC (0.54) PDE4BKDM1ARORC
SCHEMBL30693150 0.82 RORC (0.54) PDE4BKDM1ARORC
SCHEMBL12513594 0.82 RORC (0.54) PDE4BKDM1ARORC
SCHEMBL12587287 0.82 RORC (0.54) PDE4BKDM1ARORC

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 676/4885KDM1A 167/4885RORC 1474/4885
US-20170129877-A1 Cyclic Amine Azaheterocyclic Carboxamides MKI67, AZI2, PCNA PDE4B 676/4885KDM1A 167/4885RORC 1474/4885
US-10087166-B2 Cyclic amine azaheterocyclic carboxamides MKI67, AZI2, PCNA PDE4B 676/4885KDM1A 167/4885RORC 1474/4885

“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.