SCHEMBL4773228

SCHEMBL4773228

CCOC(=O)Nc1ccccc1C#N

nearest known ligand 0.82

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
NLRP3 Q96P20 1/20 0.82
GAA P10253 4/20 0.74
ALDH1A1 P00352 4/20 0.74
L3MBTL1 Q9Y468 3/20 0.74
TSHR P16473 1/20 0.58
HPGD P15428 2/20 0.57
KDM4E B2RXH2 2/20 0.53
CYP1A2 P05177 1/20 0.51
CYP2C9 P11712 1/20 0.51
CYP2C19 P33261 1/20 0.51
KMT2A Q03164 2/20 0.50
PDK1 Q15118 1/20 0.50
PDK2 Q15119 1/20 0.50
PDK3 Q15120 1/20 0.50
PDK4 Q16654 1/20 0.50
MEN1 O00255 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
LMNA P02545 1/20 0.50

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
SCHEMBL31435118 0.90 NLRP3 (1.00) NLRP3GAAALDH1A1L3MBTL1TSHR
SCHEMBL20702997 0.90 NLRP3 (1.00) NLRP3GAAALDH1A1L3MBTL1TSHR
SCHEMBL4767657 0.88 NLRP3 (0.69) NLRP3GAAALDH1A1L3MBTL1TSHR
SCHEMBL6538988 0.86 NLRP3 (0.62) NLRP3GAAALDH1A1L3MBTL1HPGD
SCHEMBL4773984 0.85 NLRP3 (0.66) NLRP3GAAALDH1A1L3MBTL1TSHR
SCHEMBL11537068 0.85 GAA (1.00) NLRP3GAAALDH1A1L3MBTL1TSHR
SCHEMBL6415965 0.84 NLRP3 (0.64) NLRP3GAAALDH1A1L3MBTL1TSHR
SCHEMBL514620 0.83 GAA (0.67) NLRP3GAAALDH1A1L3MBTL1TSHR
SCHEMBL7505227 0.83 CYP1A2 (0.67) NLRP3GAAALDH1A1L3MBTL1TSHR
SCHEMBL404869 0.83 CYP1A2 (0.67) NLRP3GAAALDH1A1L3MBTL1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114380718-B Acylation method of aniline compound 河南农业大学 2022-09-30 CN disclosed
CN-114380718-A Acylation method of aniline compound 河南农业大学 2022-04-22 CN disclosed
US-20220017524-A1 ARYL HYDROCARBON RECEPTOR (AHR) ACTIVATOR COMPOUNDS AS CANCER THERAPEUTICS THE BROAD INSTITUTE, INC. (US) 2022-01-20 US disclosed
WO-2016024096-A1 ANTIBACTERIAL COMPOUNDS REDX PHARMA PLC (GB) 2016-02-18 WO disclosed
WO-2015088565-A1 P2X4 RECEPTOR MODULATING COMPOUNDS AND METHODS OF USE THEREOF SUNOVION PHARMACEUTICALS INC. (US) 2015-06-18 WO disclosed
WO-2015088565-A1 P2X4 RECEPTOR MODULATING COMPOUNDS AND METHODS OF USE THEREOF SUNOVION PHARMACEUTICALS INC. (US) 2015-06-18 WO disclosed
WO-2015088564-A1 P2X4 RECEPTOR MODULATING COMPOUNDS SUNOVION PHARMACEUTICALS INC. (US) 2015-06-18 WO disclosed
US-8293730-B2 Substituted imidazo[1,5-A][1,2,4]triazolo[1,5-D][1,4]benzodiazepine derivatives HOFFMANN-LA ROCHE INC. (US) 2012-10-23 US disclosed
US-20100075954-A1 SUBSTITUTED IMIDAZO[1,5-A][1,2,4]TRIAZOLO[1,5-D][1,4]BENZODIAZEPINE DERIVATIVES KNUST HENNER 2010-03-25 US disclosed
US-7671048-B2 Substituted imidazo [1,5-a][1,2,4]triazolo[1,5-d][1,4]benzodiazepine derivatives HOFFMANN-LA ROCHE INC. (US) 2010-03-02 US disclosed
US-20050261288-A1 Tetracyclic lactam derivatives and uses thereof INOTEK PHARMACEUTICALS CORPORATION 2005-11-24 US disclosed
WO-2005082079-A2 TETRACYCLIC LACTAM DERIVATIVES AND USES THEREOF INOTEK PHARMACEUTICALS CORPORATION (US) 2005-09-09 WO disclosed
WO-2005042501-A1 NOVEL NOREPINEPHRINE REUPTAKE INHIBITORS FOR THE TREATMENT OF CENTRAL NERVOUS SYSTEM DISORDERS WARNER-LAMBERT COMPANY LLC (US) 2005-05-12 WO disclosed
US-20050096327-A1 Novel norepinephrine reuptake inhibitors for the treatment of central nervous system disorders WARNER-LAMBERT COMPANY LLC 2005-05-05 US disclosed
EP-1001934-A1 INDOLE COMPOUNDS AS COX-2 INHIBITORS PFIZER PHARMACEUTICALS INC. (JP) 2000-05-24 EP disclosed
WO-1999005104-A1 INDOLE COMPOUNDS AS COX-2 INHIBITORS PFIZER PHARMACEUTICALS INC. (JP) 1999-02-04 WO disclosed
US-4713383-A ADENOSINE AND BENZODIAZEPINE ANTAGONISTS CIBA-GEIGY CORPORATION (US) 1987-12-15 US disclosed
EP-0227451-A2 5,6-Dialkoxy-4-imino-2 (1H)quinazolinone derivatives ORTHO PHARMACEUTICAL CORPORATION (US) 1987-07-01 EP disclosed
US-4668787-A CARDIOTONIC ORTHO PHARMACEUTICAL CORPORATION (US) 1987-05-26 US disclosed
EP-0181282-A1 Triazoloquinazoline compounds CIBA-GEIGY AG (CH) 1986-05-14 EP 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 (4 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-20050096327-A1 Novel norepinephrine reuptake inhibitors for the treatment of central nervous system disorders SLC6A2, SLC18A2, SLC6A3 NLRP3 2828/4885GAA 2064/4885ALDH1A1 730/4885
US-20050261288-A1 Tetracyclic lactam derivatives and uses thereof PARK7, GLS, IAPP NLRP3 547/4885GAA 116/4885ALDH1A1 1205/4885
US-20220017524-A1 ARYL HYDROCARBON RECEPTOR (AHR) ACTIVATOR COMPOUNDS AS CANCER THERAPEUTICS AHR, ESRRA, AR NLRP3 3248/4885GAA 4082/4885ALDH1A1 395/4885
US-20100075954-A1 SUBSTITUTED IMIDAZO[1,5-A][1,2,4]TRIAZOLO[1,5-D][1,4]BENZODIAZEPINE DERIVATIVES GABRA1, GABRA5, ADRA1A NLRP3 1550/4885GAA 805/4885ALDH1A1 116/4885

“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.