SCHEMBL458549

SCHEMBL458549

CCc1cccc2ccc[c]c12

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
GABRA1 P14867 4/20 0.41
GABRB2 P47870 4/20 0.41
DAO P14920 1/20 0.35
KCNH2 Q12809 2/20 0.33
SCN5A Q14524 2/20 0.33
CACNA1C Q13936 1/20 0.33
ELANE P08246 2/20 0.32
CYP2D6 P10635 2/20 0.31
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31
MAPT P10636 1/20 0.31
PDK2 Q15119 1/20 0.31
CYP1A2 P05177 1/20 0.31
CYP2C19 P33261 1/20 0.31
MGLL Q99685 1/20 0.31
ATM Q13315 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
SCHEMBL5141784 0.84 GRM5 (0.33) GABRA1GABRB2DAOELANEATM
SCHEMBL3087658 0.82 CYP1A2 (0.35) GABRA1GABRB2CYP1A2
SCHEMBL2257083 0.81 TLR8 (0.38) KCNH2CYP2D6
SCHEMBL9227837 0.79
SCHEMBL2251931 0.78 LIPG (0.45) KCNH2
SCHEMBL2256379 0.78 LIPG (0.45) KCNH2
SCHEMBL5748990 0.78 LIPG (0.45) KCNH2
SCHEMBL4308878 0.73 CYP1A2 (0.41) GABRA1GABRB2DAOKCNH2SCN5A
SCHEMBL1587165 0.71 ALDH1A1 (0.35) ALDH1A1CYP1A2
SCHEMBL64051 0.71 GABRA1 (0.41) GABRA1GABRB2CYP2D6MAPTMGLL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114907387-B Pyrimido pyrrole KRAS inhibitor and preparation method and application thereof 中山大学 2023-11-10 CN disclosed
CN-115716849-A Synthetic method of aryl phosphorus compound 海南大学 2023-02-28 CN disclosed
US-10451967-B2 Acid- and radical-generating agent and method for generating acid and radical FUJIFILM WAKO PURE CHEMICAL CORPORATION (JP) 2019-10-22 US disclosed
EP-3045450-B1 INTERMEDIATE COMPOUNDS IN PROCESSES FOR PRODUCING PYRIDAZINONE COMPOUNDS SUMITOMO CHEMICAL CO (JP) 2018-02-07 EP disclosed
CN-107085033-A N phenylnaphthalenes aminated compounds as MALDI matrix application 中国科学院化学研究所 2017-08-22 CN disclosed
US-20160342084-A1 ACID- AND RADICAL-GENERATING AGENT AND METHOD FOR GENERATING ACID AND RADICAL FUJIFILM WAKO PURE CHEMICAL CORPORATION (JP) 2016-11-24 US disclosed
EP-3045450-A1 INTERMEDIATE COMPOUNDS IN A PROCESS FOR PRODUCING PYRIDAZINONE COMPOUNDS SUMITOMO CHEMICAL CO., LTD. (JP) 2016-07-20 EP disclosed
CN-105764885-A Acid- and radical-generating agent and method for generating acid and radical 和光纯药工业株式会社 2016-07-13 CN disclosed
EP-2614053-B1 METHOD FOR PRODUCING PYRIDAZINONE COMPOUNDS AND INTERMEDIATES THEREOF SUMITOMO CHEMICAL CO (JP) 2016-03-23 EP disclosed
US-9040709-B2 Method for producing pyridazinone compounds and intermediate thereof SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2015-05-26 US disclosed
US-5786485-A REACTING OPTICALLY ACTIVE BETA-AMINOALCOHOL WITH BORANE REAGENT TO PRODUCE OPTICALLY ACTIVE BETA-AMINOALKOXYBORANE COMPLEX NISSAN CHEMICAL INDUSTRIES, LTD. (JP) 1998-07-28 US disclosed
US-5767277-A REDUCING AGENT FOR A CARBONYL COMPOUND TO PRODUCE A 1,3-SYN-DIOL COMPOUND NISSAN CHEMICAL INDUSTRIES LTD. (JP) 1998-06-16 US disclosed
WO-1998002741-A9 QUINOLINE DERIVATIVES AND QUINOLINE COMBINATORIAL LIBRARIES 1998-05-22 WO disclosed
US-5739347-A REDUCING AGENTS FOR DECARBONYLATION NISSAN CHEMICAL INDUSTRIES LTD. (JP) 1998-04-14 US disclosed
WO-1998002741-A1 QUINOLINE DERIVATIVES AND QUINOLINE COMBINATORIAL LIBRARIES TREGA BIOSCIENCES, INC. (US) 1998-01-22 WO disclosed
US-5663348-A REDUCTION OF DIKETONE WITH AMINOALKOXYBORANE COMPLEX TO FORM DIALCOHOL ESTER COMPOUND NISSAN CHEMICAL INDUSTRIES LTD. (JP) 1997-09-02 US disclosed
WO-1997016428-A1 ISOQUINOLINE DERIVATIVES AND ISOQUINOLINE COMBINATORIAL LIBRARIES TORREY PINES INSTITUTE FOR MOLECULAR STUDIES (US) 1997-05-09 WO disclosed
CN-1116850-A Optically active beta-aminoalkoxyborane complexes NISSAN CHEMICAL IND LTD (JP) 1996-02-14 CN disclosed
EP-0680484-A1 OPTICALLY ACTIVE $g(b)-AMINOALKOXYBORANE COMPLEX NISSAN CHEMICAL INDUSTRIES, LIMITED (JP) 1995-11-08 EP disclosed
WO-1994017079-A1 OPTICALLY ACTIVE β-AMINOALKOXYBORANE COMPLEX NISSAN CHEMICAL INDUSTRIES LTD. (JP) 1994-08-04 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-10451967-B2 Acid- and radical-generating agent and method for generating acid and radical CBR1, HAO2, CBR3 GABRA1 924/4885GABRB2 2041/4885DAO 24/4885
US-20160342084-A1 ACID- AND RADICAL-GENERATING AGENT AND METHOD FOR GENERATING ACID AND RADICAL CBR1, HAO2, CBR3 GABRA1 924/4885GABRB2 2041/4885DAO 24/4885

“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.