SCHEMBL666558

SCHEMBL666558

NC(CCC(=O)O)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.54

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GRM8 O00222 6/20 0.54
GRM4 Q14833 6/20 0.54
GRM6 O15303 4/20 0.53
L3MBTL1 Q9Y468 2/20 0.51
HTT P42858 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
KMO O15229 1/20 0.49
ACP3 P15309 1/20 0.49
TP53 P04637 1/20 0.46
FFAR1 O14842 1/20 0.46
TSHR P16473 1/20 0.45
ALDH1A1 P00352 1/20 0.45

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
SCHEMBL7783947 0.87 ACP3 (0.52) GRM8GRM4GRM6L3MBTL1HTT
SCHEMBL666885 0.85 KMO (0.55) GRM8GRM4GRM6L3MBTL1HTT
SCHEMBL16293830 0.85 KMO (0.55) GRM8GRM4GRM6L3MBTL1HTT
SCHEMBL3310878 0.85 KMO (0.55) GRM8GRM4GRM6L3MBTL1HTT
SCHEMBL3859569 0.85 KMO (0.55) GRM8GRM4GRM6L3MBTL1HTT
Hydrochloric Acid SCHEMBL3812830 0.84 KMO (0.53) GRM8GRM4GRM6L3MBTL1HTT
Hydrochloric Acid SCHEMBL3812833 0.84 KMO (0.53) GRM8GRM4GRM6L3MBTL1HTT
SCHEMBL667426 0.84 MEN1 (0.58) GRM8GRM4GRM6L3MBTL1HTT
SCHEMBL9299523 0.84 GRM8 (0.51) GRM8GRM4GRM6L3MBTL1HTT
SCHEMBL28133723 0.83 GRM8 (0.51) GRM8GRM4GRM6L3MBTL1HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-102317269-B Novel amino aza heterocyclic carboxamides MERCK PATENT GMBH 2015-06-17 CN disclosed
US-9040560-B2 Amino azaheterocyclic carboxamides MERCK PATENT GMBH (DE) 2015-05-26 US disclosed
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-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
CN-102317269-A Novel amino aza heterocyclic carboxamides MERCK PATENT GMBH 2012-01-11 CN 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 GRM8 4115/4885GRM4 4236/4885GRM6 3318/4885
US-20120046269-A1 Novel Amino Azaheterocyclic Carboxamides AZI2, MKI67, MYC GRM8 4115/4885GRM4 4236/4885GRM6 3318/4885

“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.