SCHEMBL4614355

SCHEMBL4614355

COc1cc([N+](=O)[O-])c(C#N)c([N+](=O)[O-])c1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.50
MAPK1 P28482 2/20 0.50
KDM4E B2RXH2 2/20 0.50
MEN1 O00255 1/20 0.50
G6PD P11413 1/20 0.50
PKM P14618 1/20 0.50
KMT2A Q03164 1/20 0.50
NPSR1 Q6W5P4 1/20 0.50
RXFP1 Q9HBX9 1/20 0.50
APOBEC3G Q9HC16 1/20 0.50
ALDH1A1 P00352 6/20 0.44
HTT P42858 4/20 0.43
POLB P06746 1/20 0.43
CYP19A1 P11511 1/20 0.42
VCAM1 P19320 2/20 0.42
LMNA P02545 1/20 0.41
EGFR P00533 1/20 0.39
PTGS1 P23219 1/20 0.39
PTGS2 P35354 1/20 0.39
TDP1 Q9NUW8 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
SCHEMBL6762633 0.90 MAPT (0.49) MAPTMAPK1KDM4EMEN1G6PD
SCHEMBL6766628 0.82 SQOR (0.48) MAPTMAPK1KDM4EMEN1KMT2A
SCHEMBL6767452 0.79 LMNA (0.40) MAPTMAPK1KDM4EMEN1G6PD
SCHEMBL4614782 0.79 GPR35 (0.55) MAPTKDM4EALDH1A1VCAM1TDP1
SCHEMBL6948276 0.78 MAPT (0.59) MAPTMAPK1KDM4EMEN1G6PD
SCHEMBL2258930 0.77 VCAM1 (0.58) MAPTMAPK1KDM4EMEN1G6PD
SCHEMBL9657631 0.76 MAPT (0.56) MAPTMAPK1KDM4EMEN1G6PD
SCHEMBL11796350 0.76 MAPT (0.56) MAPTMAPK1KDM4EMEN1G6PD
SCHEMBL4745055 0.76 MAPT (0.56) MAPTMAPK1KDM4EMEN1G6PD
SCHEMBL25329697 0.75 VCAM1 (0.47) MAPTKDM4EMEN1KMT2AALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7365063-B2 Quinazolinone and benzoxazinone derivatives and uses thereof ROCHE PALO ALTO LLC (US) 2008-04-29 US disclosed
US-7365063-B2 Quinazolinone and benzoxazinone derivatives and uses thereof ROCHE PALO ALTO LLC (US) 2008-04-29 US disclosed
US-7365063-B2 Quinazolinone and benzoxazinone derivatives and uses thereof ROCHE PALO ALTO LLC (US) 2008-04-29 US disclosed
EP-1708713-B1 1-BENZYL-5-PIPERAZIN-1-YL-3,4 DIHYDRO-1H-QUINAZOLIN-2-ONE DERIVATIVES AND THE RESPECTIVE 1H-BENZO(1,2,6)THIADIAZINE-2,2-DIOXIDE AND 1,4-DIHYDRO-BENZO(D)(1,3)OXAZIN-2-ONE DERIVATIVES AS MODULATORS OF THE 5-HYDROXYTRYPTAMINE RECEPTOR (5-HT) FOR THE TREATMENT OF DISEASES OF THE CENTRAL NERVOUS SYSTEM HOFFMANN LA ROCHE (CH) 2008-03-12 EP disclosed
EP-1708713-B1 1-BENZYL-5-PIPERAZIN-1-YL-3,4 DIHYDRO-1H-QUINAZOLIN-2-ONE DERIVATIVES AND THE RESPECTIVE 1H-BENZO(1,2,6)THIADIAZINE-2,2-DIOXIDE AND 1,4-DIHYDRO-BENZO(D)(1,3)OXAZIN-2-ONE DERIVATIVES AS MODULATORS OF THE 5-HYDROXYTRYPTAMINE RECEPTOR (5-HT) FOR THE TREATMENT OF DISEASES OF THE CENTRAL NERVOUS SYSTEM HOFFMANN LA ROCHE (CH) 2008-03-12 EP disclosed
US-20070149510-A1 Quinazolinone and benzoxazinone derivatives and uses thereof ROCHE PALO ALTO LLC 2007-06-28 US disclosed
US-20070149510-A1 Quinazolinone and benzoxazinone derivatives and uses thereof ROCHE PALO ALTO LLC 2007-06-28 US disclosed
US-20070149510-A1 Quinazolinone and benzoxazinone derivatives and uses thereof ROCHE PALO ALTO LLC 2007-06-28 US disclosed
US-7196087-B2 Quinazolinone and benzoxazinone derivatives and uses thereof ROCHE PALO ALTO LLC (US) 2007-03-27 US disclosed
US-7196087-B2 Quinazolinone and benzoxazinone derivatives and uses thereof ROCHE PALO ALTO LLC (US) 2007-03-27 US disclosed
US-7196087-B2 Quinazolinone and benzoxazinone derivatives and uses thereof ROCHE PALO ALTO LLC (US) 2007-03-27 US disclosed
EP-1708713-A1 1-BENZYL-5-PIPERAZIN-1-YL-3,4 DIHYDRO-1H-QUINAZOLIN-2-ONE DERIVATIVES AND THE RESPECTIVE 1H-BENZO(1,2,6)THIADIAZINE-2,2-DIOXIDE AND 1,4-DIHYDRO-BENZO(D)(1,3)OXAZIN-2-ONE DERIVATIVES AS MODULATORS OF THE 5-HYDROXYTRYPTAMINE RECEPTOR (5-HT) FOR THE TREATMENT OF DISEASES OF THE CENTRAL NERVOUS SYSTEM F. Hoffman-la Roche AG (CH) 2006-10-11 EP disclosed
WO-2005067933-A1 1-BENZYL-5-PIPERAZIN-1-YL-3,4 DIHYDRO-1H-QUINAZOLIN-2-ONE DERIVATIVES AND THE RESPECTIVE 1H-BENZO(1,2,6)THIADIAZINE-2,2-DIOXIDE AND 1,4-DIHYDRO-BENZO(D) (1,3)OXAZIN-2-ONE DERIVATIVES AS MODULATORS OF THE 5-HYDROXYTRYPTAMINE RECEPTOR (5-HT) FOR THE TREATMENT OF DISEASES OF THE CENTRAL NERVOUS SYSTEM F. HOFFMANN-LA ROCHE AG (CH) 2005-07-28 WO disclosed
US-20050165001-A1 Quinazolinone and benzoxazinone derivatives and uses thereof ROCHE PALO ALTO LLC 2005-07-28 US 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-20070149510-A1 Quinazolinone and benzoxazinone derivatives and uses thereof NQO2, MLX, CYP4X1 MAPT 4544/4885MAPK1 3844/4885KDM4E 473/4885
US-20050165001-A1 Quinazolinone and benzoxazinone derivatives and uses thereof NQO2, MLX, CYP4X1 MAPT 4544/4885MAPK1 3844/4885KDM4E 473/4885

“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.