SCHEMBL16718396

SCHEMBL16718396

C[C@@H](C(=O)NN1C(=O)CCNc2ccccc21)N(C)C(=O)OC(C)(C)C

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
BUB1 O43683 3/20 0.40
MAPK1 P28482 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
SCN9A Q15858 1/20 0.35
MMP13 P45452 1/20 0.34
EPHX2 P34913 1/20 0.33
AAK1 Q2M2I8 1/20 0.32
ADRA1A P35348 1/20 0.31
ADRA1B P35368 1/20 0.31
BRPF1 P55201 1/20 0.30
AVPR1A P37288 1/20 0.30
MMP2 P08253 1/20 0.30
MMP9 P14780 1/20 0.30
ADAM17 P78536 1/20 0.30

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
SCHEMBL8764748 0.81 MAPK1 (0.42) MAPK1SCN9AEPHX2BRPF1AVPR1A
SCHEMBL16718559 0.68 EPHX2 (0.43) BUB1SCN9AMMP13EPHX2
SCHEMBL22518274 0.68 EPHX2 (0.43) BUB1SCN9AMMP13EPHX2
SCHEMBL15413892 0.67 PYGL (0.46) SCN9A
SCHEMBL15414007 0.67 PYGL (0.46) SCN9A
SCHEMBL15413893 0.67 PYGL (0.46) SCN9A
SCHEMBL27132340 0.66 MTOR (0.49) BUB1L3MBTL1MMP13AAK1
SCHEMBL16989834 0.66 XIAP (0.37) SCN9A
SCHEMBL22539103 0.66 XIAP (0.43) SCN9A
SCHEMBL15564956 0.64 RIPK1 (0.49) SCN9AEPHX2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3071562-B1 TETRAHYDRO-BENZODIAZEPINONES HOFFMANN LA ROCHE (CH) 2020-10-14 EP disclosed
US-10053431-B2 Tetrahydro-benzodiazepinones HOFFMANN-LA ROCHE INC. (US) 2018-08-21 US disclosed
EP-3071562-A1 TETRAHYDRO-BENZODIAZEPINONES F. Hoffmann-La Roche AG (CH) 2016-09-28 EP disclosed
US-20160272596-A1 TETRAHYDRO-BENZODIAZEPINONES HOFFMANN-LA ROCHE INC. 2016-09-22 US disclosed
WO-2015071393-A1 TETRAHYDRO-BENZODIAZEPINONES F. HOFFMANN-LA ROCHE AG (CH) 2015-05-21 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-10053431-B2 Tetrahydro-benzodiazepinones GABBR1, TPH1, GABBR2 BUB1 992/4885MAPK1 4626/4885L3MBTL1 2441/4885
US-20160272596-A1 TETRAHYDRO-BENZODIAZEPINONES GABBR1, TPH1, GABBR2 BUB1 992/4885MAPK1 4626/4885L3MBTL1 2441/4885

“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.