SCHEMBL159208

SCHEMBL159208

CC(=O)OCc1c(Br)cccc1[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.42
POLB P06746 1/20 0.42
MAOB P27338 1/20 0.40
TDP1 Q9NUW8 3/20 0.40
GPR35 Q9HC97 1/20 0.40
CYP2D6 P10635 1/20 0.39
TSHR P16473 2/20 0.39
CA2 P00918 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
MAPT P10636 2/20 0.38
LMNA P02545 1/20 0.38
HSP90AA1 P07900 1/20 0.38
ATM Q13315 1/20 0.38
HTT P42858 1/20 0.38
GAA P10253 1/20 0.37
THRB P10828 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
FBP1 P09467 1/20 0.36

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
SCHEMBL9687175 0.89 ALDH1A1 (0.46) ALDH1A1MAOBTDP1GPR35TSHR
SCHEMBL27408702 0.84 TDP1 (0.50) ALDH1A1MAOBTDP1GPR35TSHR
SCHEMBL11240270 0.84 GPR35 (0.47) ALDH1A1MAOBTDP1GPR35TSHR
SCHEMBL14253713 0.82 ALDH1A1 (0.40) ALDH1A1MAOBTDP1GPR35TSHR
SCHEMBL27408562 0.82 MAOB (0.46) ALDH1A1MAOBTDP1GPR35TSHR
SCHEMBL161339 0.82 ALDH1A1 (0.52) ALDH1A1POLBCA2MAPTLMNA
SCHEMBL18184989 0.81 TDP1 (0.44) ALDH1A1POLBTDP1GPR35CYP2D6
SCHEMBL27600593 0.81 SMN1; SMN2 (0.38) ALDH1A1POLBTDP1GPR35CYP2D6
SCHEMBL8703260 0.81 TSHR (0.55) ALDH1A1MAOBTDP1TSHRL3MBTL1
SCHEMBL28715778 0.81 TDP1 (0.44) ALDH1A1POLBTDP1GPR35CYP2D6

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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-106478700-B Boron-substituted aniline protein kinase inhibitor 杭州雷索药业有限公司 2020-12-29 CN disclosed
CN-106478700-A The phenyl aminess kinases inhibitor that boryl replaces 杭州雷索药业有限公司 2017-03-08 CN disclosed
US-9249123-B2 Pyridinones/pyrazinones, method of making, and method of use thereof GENENTECH, INC. (US) 2016-02-02 US disclosed
US-9249123-B2 Pyridinones/pyrazinones, method of making, and method of use thereof GENENTECH, INC. (US) 2016-02-02 US disclosed
US-9249123-B2 Pyridinones/pyrazinones, method of making, and method of use thereof GENENTECH, INC. (US) 2016-02-02 US disclosed
EP-2611790-B1 PYRIDINONES/PYRAZINONES, METHOD OF MAKING, AND METHOD OF USE THEREOF GILEAD CONNECTICUT INC (US) 2015-11-04 EP disclosed
WO-2013157021-A1 BICYCLIC COMPOUNDS, COMPOSITIONS AND MEDICINAL APPLICATIONS THEREOF ADVINUS THERAPEUTICS LIMITED (IN) 2013-10-24 WO disclosed
US-20130281432-A1 PYRIDINONES/PYRAZINONES, METHOD OF MAKING, AND METHOD OF USE THEREOF GENENTECH, INC. (US) 2013-10-24 US disclosed
US-20130281432-A1 PYRIDINONES/PYRAZINONES, METHOD OF MAKING, AND METHOD OF USE THEREOF GENENTECH, INC. (US) 2013-10-24 US disclosed
US-20130281432-A1 PYRIDINONES/PYRAZINONES, METHOD OF MAKING, AND METHOD OF USE THEREOF GENENTECH, INC. (US) 2013-10-24 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-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
CN-1909909-A 1-benzyl-5-piperazin-1-yl-3, 4 dihydro-1H-quinazolin-2-one derivatives and each of 1H-benzo (1,2,6) thiadiazin-2, 2-dioxide and 1, 4-dihydro-benzo (D) (1,3) oxazin-2-one derivatives as 5-hydroxytryptamine receptor (5-HT) modulators for the treatment of central nervous system diseases HOFFMANN LA ROCHE (CH) 2007-02-07 CN 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 (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-20070149510-A1 Quinazolinone and benzoxazinone derivatives and uses thereof NQO2, MLX, CYP4X1 ALDH1A1 1177/4885POLB 3558/4885MAOB 321/4885
US-20130281432-A1 PYRIDINONES/PYRAZINONES, METHOD OF MAKING, AND METHOD OF USE THEREOF BTK, PDXK, TYK2 ALDH1A1 3587/4885POLB 1884/4885MAOB 795/4885
US-20050165001-A1 Quinazolinone and benzoxazinone derivatives and uses thereof NQO2, MLX, CYP4X1 ALDH1A1 1177/4885POLB 3558/4885MAOB 321/4885

“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.