SCHEMBL6293396

SCHEMBL6293396

COc1ccc([N+]#N)c2ccccc12.F[B-](F)(F)F

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
IMPDH2 P12268 1/20 0.46
IMPDH1 P20839 1/20 0.46
IDO1 P14902 1/20 0.46
EP300 Q09472 1/20 0.44
KAT8 Q9H7Z6 1/20 0.44
PLK1 P53350 1/20 0.41
HPGDS O60760 1/20 0.41
NQO1 P15559 1/20 0.40
CDC25B P30305 3/20 0.40
MAPT P10636 4/20 0.38
HPGD P15428 1/20 0.38
KMT2A Q03164 1/20 0.38
CYP2C9 P11712 2/20 0.37
ALDH1A1 P00352 2/20 0.37
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
STAT6 P42226 1/20 0.37
HSD17B10 Q99714 1/20 0.37
HIF1A Q16665 1/20 0.37
LMNA P02545 3/20 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
SCHEMBL11132712 0.87 IMPDH2 (0.44) IMPDH2IMPDH1IDO1EP300KAT8
SCHEMBL2687596 0.78 CA1 (0.46) KMT2AALDH1A1HTTCA12CA1
SCHEMBL28211173 0.75 CYP1A1 (0.37) MAPTHPGDALDH1A1HSD17B10LMNA
SCHEMBL31601025 0.75
SCHEMBL29380721 0.74 IDO1 (0.73) IMPDH2IMPDH1IDO1EP300KAT8
SCHEMBL419307 0.74 IDO1 (0.73) IMPDH2IMPDH1IDO1EP300KAT8
SCHEMBL9671799 0.74 ALDH1A1 (0.33) MAPTKMT2AALDH1A1CYP1A2CYP3A4
SCHEMBL8777998 0.72 CHEK1 (0.46) EP300KAT8MAPTKMT2AALDH1A1
SCHEMBL11409076 0.70 CA12 (0.48) IDO1MAPTHPGDKMT2ACYP2C9
SCHEMBL10564377 0.70 CA12 (0.48) MAPTHPGDKMT2ACYP2C9ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6955921-B2 Trypsin substrate and diagnostic device, and method of using same BAYER CORPORATION (US) 2005-10-18 US disclosed
US-6770764-B2 DIAGNOSIS OF BACTERIA INFECTIONS BAYER CORPORATION 2004-08-03 US disclosed
US-20030125577-A1 Trypsin substrate and diagnostic device, and method of using same SIEMENS HEALTHCARE DIAGNOSTICS INC. 2003-07-03 US disclosed
US-20020004219-A1 Trypsin substrate and diganostic device, and method of using same SIEMENS HEALTHCARE DIAGNOSTICS INC. 2002-01-10 US disclosed
EP-1157984-A2 Trypsin substrate and diagnostic device, and method of using same Bayer Corporation (US) 2001-11-28 EP disclosed
US-4749648-A Agent for the determination of esterolytic and/or proteolytic enzymes BOEHRINGER MANNHEIM GMBH (DE) 1988-06-07 US disclosed
US-4551428-A COLORIMETRIC ANALYSIS USING DIAZONIUM COUPLERS BOEHRINGER MANNHEIM GMBH (DE) 1985-11-05 US disclosed
EP-0039880-B1 AGENTS FOR THE DETECTION OF ESTEROLYTIC AND/OR PROTEOLYTIC ENZYMES; AND PHENOXY-AMINO ACIDS AND PHENOXY-PEPTIDE ESTERS SUITABLE AS SUBSTRATES THEREFOR, PROCESS FOR THEIR PRODUCTION AND THEIR USE IN PRODUCING THE AGENTS Roche Diagnostics GmbH (DE) 1983-06-29 EP disclosed
EP-0039880-A1 Agents for the detection of esterolytic and/or proteolytic enzymes; and phenoxy-amino acids and phenoxy-peptide esters suitable as substrates therefor, process for their production and their use in producing the agents Roche Diagnostics GmbH (DE) 1981-11-18 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 (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-20020004219-A1 Trypsin substrate and diganostic device, and method of using same PRSS3, CTRL, PRSS2 IMPDH2 1644/4885IMPDH1 828/4885IDO1 481/4885
US-20030125577-A1 Trypsin substrate and diagnostic device, and method of using same CTRL, PRSS3, SPINT2 IMPDH2 2229/4885IMPDH1 1262/4885IDO1 485/4885

“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.