SCHEMBL539645

SCHEMBL539645

COC(=O)[C@@H](N)Cc1ccc(-c2ccncn2)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2D6 P10635 2/20 0.44
ALDH1A1 P00352 1/20 0.44
ROCK1 Q13464 3/20 0.43
CYP3A4 P08684 2/20 0.43
PRKACA P17612 2/20 0.43
ROCK2 O75116 1/20 0.43
CYP2C9 P11712 1/20 0.43
AAK1 Q2M2I8 1/20 0.43
PRKCG P05129 1/20 0.43
RPS6KB1 P23443 1/20 0.43
MAPK1 P28482 1/20 0.43
GSK3A P49840 1/20 0.43
GSK3B P49841 1/20 0.43
PRKX P51817 1/20 0.43
PRKCD Q05655 1/20 0.43
PRKG1 Q13976 1/20 0.43
PKN2 Q16513 1/20 0.43
CLK4 Q9HAZ1 1/20 0.43
SGK2 Q9HBY8 1/20 0.43
TPH1 P17752 3/20 0.41

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 SCHEMBL539646 0.99 ALDH1A1 (0.46) CYP2D6ALDH1A1ROCK1CYP3A4PRKACA
Hydrochloric Acid SCHEMBL539644 0.99 ALDH1A1 (0.46) CYP2D6ALDH1A1ROCK1CYP3A4PRKACA
SCHEMBL540000 0.84 GPR142 (0.50) ALDH1A1ROCK1PRKACAROCK2AAK1
SCHEMBL540302 0.84 GPR142 (0.50) ALDH1A1ROCK1PRKACAROCK2AAK1
SCHEMBL6162817 0.83 DPP4 (0.56) CYP2D6ALDH1A1CYP2C9TPH1DPP4
Hydrochloric Acid SCHEMBL539999 0.82 GPR142 (0.49) ALDH1A1ROCK1PRKACAROCK2AAK1
Hydrochloric Acid SCHEMBL540001 0.82 GPR142 (0.49) ALDH1A1ROCK1PRKACAROCK2AAK1
Hydrochloric Acid SCHEMBL1151207 0.82 GPR142 (0.49) ALDH1A1ROCK1PRKACAROCK2AAK1
SCHEMBL6163441 0.82 TPH1 (0.45) CYP2D6ALDH1A1CYP2C9TPH1PTGS2
Hydrochloric Acid SCHEMBL6162810 0.82 DPP4 (0.55) CYP2D6ALDH1A1CYP2C9TPH1DPP4

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-9175003-B2 Substituted azoanthracene derivatives and intermediates for preparation thereof VTV THERAPEUTICS LLC (US) 2015-11-03 US disclosed
EP-2413693-B1 SUBSTITUTED AZOANTHRACENE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF VTV THERAPEUTICS LLC (US) 2015-09-09 EP disclosed
US-20150148539-A1 Substituted Azoanthracene Derivatives and Intermediates for Preparation Thereof VTV THERAPEUTICS LLC 2015-05-28 US disclosed
US-8987295-B2 Substituted azoanthracene derivatives, pharmaceutical compositions, and methods of use thereof TRANSTECH PHARMA, LLC (US) 2015-03-24 US disclosed
US-20130096150-A1 Substituted Azoanthracene Derivatives, Pharmaceutical Compositions, and Methods of Use Thereof TRANSTECH PHARMA, INC. (US) 2013-04-18 US disclosed
US-8383644-B2 Substituted azoanthracene derivatives, pharmaceutical compositions, and methods of use thereof TRANSTECH PHARMA, INC. (US) 2013-02-26 US disclosed
EP-2413693-A1 SUBSTITUTED AZOANTHRACENE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF TransTech Pharma, Inc (US) 2012-02-08 EP disclosed
US-20110160198-A1 SUBSTITUTED AZOANTHRACENE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF HIGH POINT PHARMACEUTICALS, LLC (US) 2011-06-30 US disclosed
WO-2010114824-A1 SUBSTITUTED AZOANTHRACENE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF TRANSTECH PHARMA INC (US) 2010-10-07 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 (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-20130096150-A1 Substituted Azoanthracene Derivatives, Pharmaceutical Compositions, and Methods of Use Thereof GLP1R, GIPR, GPR119 CYP2D6 1355/4885ALDH1A1 1899/4885ROCK1 1190/4885
US-20110160198-A1 SUBSTITUTED AZOANTHRACENE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF GLP1R, GIPR, GPR119 CYP2D6 1355/4885ALDH1A1 1899/4885ROCK1 1190/4885
US-20150148539-A1 Substituted Azoanthracene Derivatives and Intermediates for Preparation Thereof GLP1R, GIPR, GPR119 CYP2D6 1786/4885ALDH1A1 737/4885ROCK1 1121/4885

“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.