SCHEMBL2784994

SCHEMBL2784994

O=[C]c1cccnc1C(=O)c1cccnc1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.47
APP P05067 1/20 0.47
GAA P10253 1/20 0.47
HCAR3 P49019 1/20 0.47
HCAR2 Q8TDS4 1/20 0.47
F7 P08709 1/20 0.46
F3 P13726 1/20 0.46
SARM1 Q6SZW1 1/20 0.46
SIRT2 Q8IXJ6 1/20 0.46
SIRT6 Q8N6T7 1/20 0.46
SIRT1 Q96EB6 1/20 0.46
SIRT3 Q9NTG7 1/20 0.46
SIRT5 Q9NXA8 1/20 0.46
SIRT4 Q9Y6E7 1/20 0.46
HDAC1 Q13547 1/20 0.44
HDAC6 Q9UBN7 1/20 0.44
PLOD2 O00469 2/20 0.41
PLOD3 O60568 1/20 0.41
PLOD1 Q02809 1/20 0.41
LMNA P02545 2/20 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
SCHEMBL6062256 0.80 KDM4E (0.43) ALDH1A1HCAR2HDAC1HDAC6CYP3A4
SCHEMBL8060987 0.76 ALDH1A1 (0.49) ALDH1A1APPGAAHCAR3HCAR2
SCHEMBL7619693 0.76 ALDH1A1 (0.49) ALDH1A1APPGAAHCAR3HCAR2
SCHEMBL1242243 0.75 ALDH1A1 (0.71) ALDH1A1APPGAAHCAR3HCAR2
SCHEMBL29915528 0.75 ALDH1A1 (0.71) ALDH1A1APPGAAHCAR3HCAR2
SCHEMBL14324877 0.75 SIRT2 (0.59) ALDH1A1APPGAAHCAR3HCAR2
SCHEMBL10493916 0.75 F7 (0.50) ALDH1A1APPGAAHCAR3HCAR2
SCHEMBL5791591 0.74 KDM4E (0.57) ALDH1A1GAALMNAL3MBTL1CYP1A2
SCHEMBL3409177 0.74 ALDH1A1 (0.50) ALDH1A1APPGAAHCAR3HCAR2
SCHEMBL3407076 0.74 PRKCI (0.57) ALDH1A1APPGAAHCAR3HCAR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9597327-B2 Synthesis of (R)-N-methylnaltrexone PROGENICS PHARMACEUTICALS, INC. (US) 2017-03-21 US disclosed
US-20150290187-A1 SYNTHESIS OF (R)-N-METHYLNALTREXONE Progenics Pharmaceuticals., Inc. 2015-10-15 US disclosed
US-8343992-B2 Synthesis of R-N-methylnaltrexone PROGENICS PHARMACEUTICALS, INC. (US) 2013-01-01 US disclosed
US-20100311781-A1 SYNTHESIS OF R-N-METHYLNALTREXONE PROGENICS PHARMACEUTICALS, INC. 2010-12-09 US disclosed
US-6440933-B1 PEPTIDE DERIVATIVES WHICH ARE DIHYDROPYRIDINE-PYRIDINIUM SALT-TYPE REDOX TARGETOR MOIETY, A BULKY LIPOPHILIC FUNCTION AND AN AMINO ACID/DIPEPTIDE/TRIPEPTIDE SPACER; GROWTH FACTOR INHIBITOR, ESPECIALLY SOMATOSTATIN ANALOGS, RETINA UNIVERSITY OF FLORIDA 2002-08-27 US 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-20100311781-A1 SYNTHESIS OF R-N-METHYLNALTREXONE OPRM1, OPRK1, OPRL1 ALDH1A1 2513/4885APP 3823/4885GAA 4026/4885
US-20150290187-A1 SYNTHESIS OF (R)-N-METHYLNALTREXONE OPRM1, OPRL1, OPRK1 ALDH1A1 2659/4885APP 3761/4885GAA 3461/4885

“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.