SCHEMBL1556545

SCHEMBL1556545

C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.54
ALDH1A1 P00352 4/20 0.54
LMNA P02545 1/20 0.54
POLB P06746 3/20 0.48
SMN1; SMN2 Q16637 2/20 0.46
HPGD P15428 1/20 0.46
HTT P42858 1/20 0.46
CHRM2 P08172 1/20 0.45
CHRM4 P08173 1/20 0.45
CHRM1 P11229 1/20 0.45
CHRM3 P20309 1/20 0.45
PTPN2 P17706 1/20 0.44
PTPN1 P18031 1/20 0.44
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
USP30 Q70CQ3 1/20 0.42
KMT2A Q03164 4/20 0.42
MEN1 O00255 1/20 0.42
GPR119 Q8TDV5 3/20 0.42
GAA P10253 1/20 0.41

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
SCHEMBL735704 1.00 MAPT (0.54) MAPTALDH1A1LMNAPOLBSMN1; SMN2
SCHEMBL735702 1.00 MAPT (0.54) MAPTALDH1A1LMNAPOLBSMN1; SMN2
SCHEMBL735703 1.00 MAPT (0.54) MAPTALDH1A1LMNAPOLBSMN1; SMN2
SCHEMBL1556541 1.00 MAPT (0.54) MAPTALDH1A1LMNAPOLBSMN1; SMN2
SCHEMBL2923452 0.91 MAPT (0.54) MAPTALDH1A1LMNAPOLBSMN1; SMN2
SCHEMBL2923456 0.91 MAPT (0.54) MAPTALDH1A1LMNAPOLBSMN1; SMN2
SCHEMBL2923449 0.91 MAPT (0.54) MAPTALDH1A1LMNAPOLBSMN1; SMN2
SCHEMBL2198990 0.91 MAPT (0.53) MAPTALDH1A1LMNAPOLBSMN1; SMN2
SCHEMBL2198984 0.91 MAPT (0.53) MAPTALDH1A1LMNAPOLBSMN1; SMN2
SCHEMBL2198988 0.91 MAPT (0.53) MAPTALDH1A1LMNAPOLBSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2491022-B1 DIAZEPAN DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS HOFFMANN LA ROCHE (CH) 2014-12-31 EP disclosed
US-8445674-B2 Heterocyclyl compounds Hoffmann-La Roche Inc (US) 2013-05-21 US disclosed
EP-2491022-A1 DIAZEPAM DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS F. Hoffmann-La Roche AG (CH) 2012-08-29 EP disclosed
WO-2011048032-A1 DIAZEPAM DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS F. HOFFMANN-LA ROCHE AG (CH) 2011-04-28 WO disclosed
US-20110092698-A1 NOVEL HETEROCYCLYL COMPOUNDS F. HOFFMANN-LA ROCHE AG, A SWISS COMPANY (CH) 2011-04-21 US disclosed
EP-2010506-B1 DIAZEPAN DERIVATIVES MODULATORS OF CHEMOKINE RECEPTORS HOFFMANN LA ROCHE (CH) 2010-08-04 EP disclosed
US-7632829-B2 Diazepan derivatives HOFFMANN-LA ROCHE INC. (US) 2009-12-15 US disclosed
EP-2010506-A1 DIAZEPAN DERIVATIVES MODULATORS OF CHEMOKINE RECEPTORS F. Hoffmann-Roche AG (CH) 2009-01-07 EP disclosed
WO-2007122103-A1 DIAZEPAN DERIVATIVES MODULATORS OF CHEMOKINE RECEPTORS F. HOFFMANN-LA ROCHE AG (CH) 2007-11-01 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 (1 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-20110092698-A1 NOVEL HETEROCYCLYL COMPOUNDS CCR2, CCR3, CCR1 MAPT 4793/4885ALDH1A1 2451/4885LMNA 1316/4885

“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.