SCHEMBL5869037

SCHEMBL5869037

CC(C)(C)OC(=O)Nc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NAMPT P43490 1/20 0.52
CDK7 P50613 1/20 0.47
CDK13 Q14004 1/20 0.47
CDK12 Q9NYV4 1/20 0.47
PDK4 Q16654 1/20 0.43
JAK1 P23458 1/20 0.42
GRM1 Q13255 8/20 0.41
GRM5 P41594 7/20 0.41
WNT3A P56704 1/20 0.41
CCNT1 O60563 1/20 0.41
CDK9 P50750 1/20 0.41
SOS1 Q07889 1/20 0.41
LIPC P11150 1/20 0.41
LIPG Q9Y5X9 1/20 0.41
KIT P10721 1/20 0.40
CYP11B2 P19099 1/20 0.40
BRD4 O60885 1/20 0.40
ALDH1A1 P00352 1/20 0.39
LMNA P02545 1/20 0.39
MAPT P10636 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
SCHEMBL28543598 0.92 NAMPT (0.52) NAMPTCDK7CDK13CDK12PDK4
SCHEMBL25415012 0.88 NAMPT (0.48) NAMPTCDK7CDK13CDK12PDK4
SCHEMBL24265983 0.87 NAMPT (0.47) NAMPTCDK7CDK13CDK12PDK4
SCHEMBL22725452 0.87 NAMPT (0.48) NAMPTCDK7CDK13CDK12PDK4
SCHEMBL5824291 0.86 NAMPT (0.54) NAMPTCDK7CDK13CDK12PDK4
SCHEMBL22725409 0.85 CDK7 (0.48) NAMPTCDK7CDK13CDK12PDK4
SCHEMBL31129855 0.85 NAMPT (0.51) NAMPTCDK7CDK13CDK12PDK4
SCHEMBL24794715 0.85 NAMPT (0.51) NAMPTCDK7CDK13CDK12PDK4
SCHEMBL23541190 0.84 NAMPT (0.51) NAMPTCDK7CDK13CDK12PDK4
SCHEMBL3985355 0.84 NAMPT (0.50) NAMPTCDK7CDK13CDK12PDK4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7151098-B2 Glutamate receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2006-12-19 US disclosed
US-20060148791-A1 Glutamate receptor antagonists ADAM GEO 2006-07-06 US disclosed
US-7018998-B2 Glutamate receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2006-03-28 US disclosed
US-6960578-B2 Glutamate receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2005-11-01 US disclosed
US-20050234048-A1 Glutamate receptor antagonists ADAM GEO 2005-10-20 US disclosed
CN-1199954-C Benzodiazepine derivatives HOFFMANN LA ROCHE (CH) 2005-05-04 CN disclosed
EP-1224175-B1 BENZODIAZEPINE DERIVATIVES AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS HOFFMANN LA ROCHE (CH) 2004-03-17 EP disclosed
US-20030092677-A1 Glutamate receptor antagonists ADAM GEO (DE) 2003-05-15 US disclosed
US-6509328-B1 Metabotropic glutamate receptor antagonists and accordingly are useful for the treatment of a range of neurological disorders, including psychosis, schizophrenia, Alzheimer's and others HOFFMANN-LA ROCHE INC. 2003-01-21 US disclosed
CN-1379764-A Benzodiazepine derivatives HOFFMANN LA ROCHE (CH) 2002-11-13 CN disclosed
EP-1224175-A2 BENZODIAZEPINE DERIVATIVES AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2002-07-24 EP disclosed
WO-2001029012-A2 BENZODIAZEPINE DERIVATIVES AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2001-04-26 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-20030092677-A1 Glutamate receptor antagonists GRM1, GRM3, GRM2 NAMPT 4561/4885CDK7 2508/4885CDK13 2696/4885
US-20050234048-A1 Glutamate receptor antagonists GRM3, GRM1, GRM2 NAMPT 4258/4885CDK7 1996/4885CDK13 1985/4885
US-20060148791-A1 Glutamate receptor antagonists GRM3, GRM1, GRM2 NAMPT 4258/4885CDK7 1996/4885CDK13 1985/4885

“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.