SCHEMBL665633

SCHEMBL665633

CN(CC(N)c1cccc([N+](=O)[O-])c1)C(=O)OC(C)(C)C

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AURKA O14965 2/20 0.57
RPS6KB1 P23443 2/20 0.57
KMT2A Q03164 2/20 0.46
L3MBTL1 Q9Y468 2/20 0.46
MEN1 O00255 1/20 0.46
HPGD P15428 1/20 0.46
MAPT P10636 3/20 0.42
RAB9A P51151 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
ALOX5 P09917 1/20 0.42
NPC1 O15118 1/20 0.42
GRM8 O00222 4/20 0.42
GRM4 Q14833 4/20 0.42
NR3C2 P08235 1/20 0.41
GRM6 O15303 3/20 0.41
HTT P42858 2/20 0.40
ALDH1A1 P00352 1/20 0.40
CYP26A1 O43174 1/20 0.40
ITGA4 P13612 1/20 0.39
ITGB7 P26010 1/20 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
SCHEMBL27830067 0.83 L3MBTL1 (0.52) AURKARPS6KB1KMT2AL3MBTL1MEN1
SCHEMBL1529744 0.81 AURKA (0.42) AURKARPS6KB1KMT2AMEN1
SCHEMBL6675145 0.81 KMT2A (0.47) AURKARPS6KB1KMT2AL3MBTL1MEN1
SCHEMBL9298304 0.80 KMT2A (0.53) AURKARPS6KB1KMT2AL3MBTL1MEN1
SCHEMBL3296353 0.78 PYCR1 (0.51) AURKARPS6KB1MAPTRAB9ASMN1; SMN2
SCHEMBL16460250 0.77 MAPT (0.48) AURKARPS6KB1KMT2AL3MBTL1MEN1
SCHEMBL3903609 0.76 AURKA (0.45) AURKARPS6KB1KMT2AL3MBTL1MEN1
SCHEMBL30408958 0.76 SIGMAR1 (0.49) AURKARPS6KB1MAPTRAB9ASMN1; SMN2
SCHEMBL28468881 0.76 KMT2A (0.45) AURKARPS6KB1KMT2AL3MBTL1MEN1
SCHEMBL397074 0.76 AURKA (0.43) AURKARPS6KB1L3MBTL1HPGDMAPT

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-9040560-B2 Amino azaheterocyclic carboxamides MERCK PATENT GMBH (DE) 2015-05-26 US disclosed
EP-2396307-B1 NOVEL AMINO AZAHETEROCYCLIC CARBOXAMIDES MERCK PATENT GMBH (DE) 2014-10-15 EP disclosed
US-20140107156-A1 Novel Amino Azaheterocyclic Carboxamides MERCK PATENT GMBH (DE) 2014-04-17 US disclosed
US-8637532-B2 Amino azaheterocyclic carboxamides MERCK PATENT GMBH (DE) 2014-01-28 US disclosed
US-20120046269-A1 Novel Amino Azaheterocyclic Carboxamides MERCK PATENT GMBH (DE) 2012-02-23 US disclosed
EP-2396307-A1 NOVEL AMINO AZAHETEROCYCLIC CARBOXAMIDES Merck Patent GmbH (DE) 2011-12-21 EP disclosed
WO-2010093419-A1 NOVEL AMINO AZAHETEROCYCLIC CARBOXAMIDES MERCK PATENT GMBH (DE) 2010-08-19 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-20140107156-A1 Novel Amino Azaheterocyclic Carboxamides AZI2, MKI67, MYC AURKA 600/4885RPS6KB1 500/4885KMT2A 99/4885
US-20120046269-A1 Novel Amino Azaheterocyclic Carboxamides AZI2, MKI67, MYC AURKA 600/4885RPS6KB1 500/4885KMT2A 99/4885

“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.