SCHEMBL529101

SCHEMBL529101

CC(C)(C)OC(=O)N1CC(c2cccc(Br)c2)C([N+](=O)[O-])C1

nearest known ligand 0.46

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PDE4B Q07343 8/20 0.46
RORC P51449 3/20 0.44
USP30 Q70CQ3 1/20 0.41
TACR1 P25103 2/20 0.39
ALDH1A1 P00352 1/20 0.38
LMNA P02545 1/20 0.38
MAPT P10636 1/20 0.38
NAMPT P43490 1/20 0.38
NOTCH1 P46531 3/20 0.37

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
SCHEMBL28932981 0.86 RORC (0.58) PDE4BRORCUSP30TACR1ALDH1A1
SCHEMBL10069997 0.84 USP30 (0.50) PDE4BRORCUSP30TACR1NOTCH1
SCHEMBL528422 0.83 PDE4B (0.41) PDE4BALDH1A1LMNAMAPT
SCHEMBL528421 0.83 PDE4B (0.41) PDE4BALDH1A1LMNAMAPT
SCHEMBL527777 0.82 RORC (0.47) PDE4BRORCUSP30TACR1NOTCH1
SCHEMBL10277788 0.81 PDE4B (0.57) PDE4BRORCUSP30TACR1
SCHEMBL10277792 0.81 PDE4B (0.57) PDE4BRORCUSP30TACR1
SCHEMBL10277789 0.81 PDE4B (0.57) PDE4BRORCUSP30TACR1
SCHEMBL19385185 0.80 RORC (0.49) PDE4BRORCUSP30NAMPTNOTCH1
SCHEMBL326647 0.79 PDE4B (0.68) PDE4BRORCUSP30TACR1

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 1474/4885USP30 1957/4885
US-20170129877-A1 Cyclic Amine Azaheterocyclic Carboxamides MKI67, AZI2, PCNA PDE4B 676/4885RORC 1474/4885USP30 1957/4885
US-10087166-B2 Cyclic amine azaheterocyclic carboxamides MKI67, AZI2, PCNA PDE4B 676/4885RORC 1474/4885USP30 1957/4885

“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.