SCHEMBL51317

SCHEMBL51317

CCCCC(CN)(CCCC)c1ccccc1

nearest known ligand 0.47

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 1/20 0.47
KIF11 P52732 9/20 0.44
KCNH2 Q12809 2/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
ESR1 P03372 1/20 0.37
ESR2 Q92731 1/20 0.37
KCNN4 O15554 1/20 0.36
PTGS2 P35354 1/20 0.36
SIGMAR1 Q99720 1/20 0.35

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
Hydrochloric Acid SCHEMBL11650778 0.98 TAAR1 (0.45) TAAR1KIF11KCNH2CYP3A4CYP2D6
Hydrochloric Acid SCHEMBL5370098 0.91 TAAR1 (0.42) TAAR1KIF11SIGMAR1
SCHEMBL6560515 0.87 KIF11 (0.42) TAAR1KIF11ESR1ESR2KCNN4
SCHEMBL9774435 0.83 KIF11 (0.63) TAAR1KIF11KCNH2CYP3A4CYP2D6
SCHEMBL9447607 0.83 KIF11 (0.41) TAAR1KIF11ESR1ESR2KCNN4
SCHEMBL25298896 0.83 KIF11 (0.41) TAAR1KIF11ESR1ESR2KCNN4
SCHEMBL5425018 0.82 SIGMAR1 (0.41) KIF11ESR1ESR2SIGMAR1
SCHEMBL27956680 0.82 KIF11 (0.40) TAAR1KIF11CYP2D6ESR1ESR2
SCHEMBL5180404 0.81 SIGMAR1 (0.42) KIF11KCNN4SIGMAR1
SCHEMBL27560936 0.80 KIF11 (0.42) KIF11ESR1ESR2KCNN4PTGS2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8426596-B2 Process of producing bleach boosters BASF AKTIENGESELLSCHAFT (DE) 2013-04-23 US disclosed
US-8129531-B2 Using an isoquinoline compound; alkylation of benzonitrile; reduction ofnitrile to an amine; cyclization BASF AKTIENGESELLSCHAFT (DE) 2012-03-06 US disclosed
US-20110319622-A1 PROCESS OF PRODUCING BLEACH BOOSTERS BASF SE (DE) 2011-12-29 US disclosed
EP-1891192-B1 ORGANIC CATALYST WITH ENHANCED ENZYME COMPATIBILITY PROCTER & GAMBLE (US) 2009-12-16 EP disclosed
US-20090149366-A1 ORGANIC CATALYST WITH ENHANCED ENZYME COMPATIBILITY MIRACLE GREGORY SCOT 2009-06-11 US disclosed
US-7504371-B2 Organic catalyst with enhanced enzyme compatibility THE PROCTER & GAMBLE COMPANY (US) 2009-03-17 US disclosed
US-20080214819-A1 Process of Producing Bleach Boosters BASF AKTIENGESELLSCHAFT (DE) 2008-09-04 US disclosed
EP-1896561-A2 PROCESS OF PRODUCING BLEACH BOOSTERS BASF SE (DE) 2008-03-12 EP disclosed
EP-1891192-A1 ORGANIC CATALYST WITH ENHANCED ENZYME COMPATIBILITY The Procter and Gamble Company (US) 2008-02-27 EP disclosed
US-20070197421-A1 Organic catalyst with enhanced enzyme compatibility PROCTER & GAMBLE COMPANY, THE 2007-08-23 US disclosed
WO-2007001261-A1 ORGANIC CATALYST WITH ENHANCED ENZYME COMPATIBILITY THE PROCTER & GAMBLE COMPANY (US) 2007-01-04 WO disclosed
WO-2006134144-A2 PROCESS OF PRODUCING BLEACH BOOSTERS BASF AKTIENGESELLSCHAFT (DE) 2006-12-21 WO disclosed
US-20060287210-A1 Organic catalyst with enhanced enzyme compatibility PROCTER & GAMBLE COMPANY, THE 2006-12-21 US disclosed
US-5886183-A Naphthalenelactamimide fluorescence dyes CIBA SPECIALTY CHEMICALS CORPORATOIN 1999-03-23 US disclosed
EP-0769532-A1 Naphtholactamimide fluorescent dyes Ciba SC Holding AG (CH) 1997-04-23 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 (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-20080214819-A1 Process of Producing Bleach Boosters SQLE, BCHE, CAT TAAR1 3852/4885KIF11 3069/4885KCNH2 1834/4885
US-20060287210-A1 Organic catalyst with enhanced enzyme compatibility AOX1, ACHE, MPO TAAR1 3226/4885KIF11 3946/4885KCNH2 1367/4885
US-20110319622-A1 PROCESS OF PRODUCING BLEACH BOOSTERS SQLE, BCHE, CAT TAAR1 3852/4885KIF11 3069/4885KCNH2 1834/4885

“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.