SCHEMBL5558433

SCHEMBL5558433

CCCN(C)c1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1C(F)(F)F

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 1/20 0.42
CYP3A4 P08684 3/20 0.37
TSHR P16473 2/20 0.37
MAPK1 P28482 2/20 0.37
TDP1 Q9NUW8 1/20 0.37
LMNA P02545 2/20 0.37
POLB P06746 1/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
AR P10275 6/20 0.36
PGR P06401 1/20 0.36
RXFP1 Q9HBX9 1/20 0.35
ALDH1A1 P00352 2/20 0.35
KDM4E B2RXH2 1/20 0.35
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
CES2 O00748 1/20 0.34
ABCB11 O95342 1/20 0.34
CYP1A2 P05177 1/20 0.34
GLA P06280 1/20 0.34
ADORA3 P0DMS8 1/20 0.34

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
SCHEMBL5556891 0.87 LMNA (0.41) HCAR3CYP3A4TSHRMAPK1LMNA
SCHEMBL5562591 0.87 AR (0.38) CYP3A4TSHRMAPK1LMNAPOLB
SCHEMBL5557016 0.86 AR (0.41) CYP3A4TSHRMAPK1LMNAPOLB
SCHEMBL6164659 0.86 HCAR3 (0.44) HCAR3MAPK1LMNASMN1; SMN2ALDH1A1
SCHEMBL6165488 0.85 HCAR3 (0.43) HCAR3LMNASMN1; SMN2ALDH1A1KDM4E
SCHEMBL6163350 0.85 LMNA (0.35) CYP3A4MAPK1LMNAPOLBSMN1; SMN2
SCHEMBL5557114 0.83 LMNA (0.37) LMNAPOLBRXFP1
SCHEMBL6164355 0.83 HCAR3 (0.41) HCAR3LMNASMN1; SMN2ALDH1A1KDM4E
SCHEMBL5557081 0.82 LMNA (0.38) CYP3A4TSHRMAPK1TDP1LMNA
SCHEMBL5563407 0.79 SMN1; SMN2 (0.43) CYP3A4MAPK1LMNAPOLBSMN1; 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 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1474416-B1 DIHYDROBENZODIAZEPIN-2-ONE-DERIVATIVES FOR THE TREATMENT OF NEUROLOGICAL DISORDERS HOFFMANN LA ROCHE (CH) 2007-09-26 EP disclosed
US-6949542-B2 Dihydro-benzo[b][1,4]diazepin-2-one derivatives HOFFMAN-LA ROCHE INC. (US) 2005-09-27 US disclosed
EP-1379511-B1 DIHYDRO-BENZO (b) (1, 4) DIAZEPIN-2-ONE DERIVATIVES AS MGLUR2 ANTAGONISTS II HOFFMANN LA ROCHE (CH) 2005-07-20 EP disclosed
EP-1474416-A1 DIHYDROBENZODIAZEPIN-2-ONE-DERIVATIVES FOR THE TREATMENT OF NEUROLOGICAL DISORDERS F. HOFFMANN-LA ROCHE AG (CH) 2004-11-10 EP disclosed
EP-1379511-A1 DIHYDRO-BENZO (b) (1, 4) DIAZEPIN-2-ONE DERIVATIVES AS MGLUR2 ANTAGONISTS II F. HOFFMANN-LA ROCHE AG (CH) 2004-01-14 EP disclosed
US-20030166639-A1 Dihydro-benzo[b][1,4]diazepin-2-one derivatives F. HOFFMAN-LA ROCHE AG (CH) 2003-09-04 US disclosed
WO-2003066623-A1 DIHYDROBENZODIAZEPIN-2-ONE DERIVATIVES FOR THE TREATMENT OF NEUROLOGICAL DISORDERS F. HOFFMANN-LA ROCHE AG (CH) 2003-08-14 WO disclosed
US-6544985-B2 For therapy of acute and/or chronic neurological disorders such as psychosis, schizophrenia, Alzheimer's disease, cognitive disorders and memory deficits HOFFMAN-LA ROCHE INC. 2003-04-08 US disclosed
US-20020193367-A1 Dihydro-benzo [b] [1,4] diazepin-2-one derivatives F. HOFFMAN-LA ROCHE AG A SWISS COMPANY (CH) 2002-12-19 US disclosed
WO-2002083652-A1 DIHYDRO-BENZO [b] [1, 4] DIAZEPIN-2-ONE DERIVATIVES AS MGLUR2 ANTAGONISTS II F. HOFFMANN-LA ROCHE AG (CH) 2002-10-24 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-20020193367-A1 Dihydro-benzo [b] [1,4] diazepin-2-one derivatives CYP1B1, GRIN2B, BDKRB1 HCAR3 1262/4885CYP3A4 190/4885TSHR 3817/4885
US-20030166639-A1 Dihydro-benzo[b][1,4]diazepin-2-one derivatives CYP1B1, GRIN2B, CYP4B1 HCAR3 1855/4885CYP3A4 188/4885TSHR 3676/4885

“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.