SCHEMBL9940716

SCHEMBL9940716

CC(C)Oc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1

nearest known ligand 0.51

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.51
HTT P42858 2/20 0.51
CYP3A4 P08684 1/20 0.50
TSHR P16473 1/20 0.50
MAPT P10636 3/20 0.47
KMT2A Q03164 2/20 0.47
PDK1 Q15118 1/20 0.47
MEN1 O00255 1/20 0.47
NPC1 O15118 1/20 0.47
RAB9A P51151 1/20 0.47
CASP6 P55212 1/20 0.46
HTR2A P28223 1/20 0.43
LMNA P02545 1/20 0.42
PARP10 Q53GL7 1/20 0.42
BRD4 O60885 1/20 0.41
BRPF1 P55201 1/20 0.41
PTGDR Q13258 2/20 0.41
MAPK1 P28482 1/20 0.41
ALDH1A3 P47895 1/20 0.40

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
SCHEMBL6584963 0.86 TSHR (0.51) ALDH1A1HTTTSHRMAPTKMT2A
SCHEMBL28870755 0.86 PDK1 (0.51) ALDH1A1HTTCYP3A4TSHRMAPT
SCHEMBL28059438 0.86 ALDH1A1 (0.53) ALDH1A1HTTCYP3A4TSHRMAPT
SCHEMBL4237009 0.86 ALDH1A1 (0.51) ALDH1A1HTTCYP3A4TSHRMAPT
SCHEMBL24553617 0.84 MAPT (0.62) ALDH1A1HTTCYP3A4TSHRMAPT
SCHEMBL15646534 0.84 TSHR (0.54) ALDH1A1HTTCYP3A4TSHRMAPT
SCHEMBL30453750 0.84 ATM (0.53) ALDH1A1HTTCYP3A4TSHRMAPT
SCHEMBL7031491 0.84 MAPT (0.55) ALDH1A1HTTMAPTKMT2APDK1
SCHEMBL21617088 0.84 MAPT (0.43) ALDH1A1HTTMAPTKMT2APDK1
SCHEMBL30764819 0.84 MAPT (0.43) ALDH1A1HTTMAPTKMT2APDK1

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-20160068559-A1 Modulators of Histone Methyltransferase, and Methods of Use Thereof Epizyme, Inc. 2016-03-10 US disclosed
US-9029343-B2 Modulators of histone methyltransferase, and methods of use thereof Epizyme, Inc. (US) 2015-05-12 US disclosed
US-20130310333-A1 Modulators of Histone Methyltransferase, and Methods of Use Thereof Epizyme, Inc. (US) 2013-11-21 US disclosed
EP-2646455-A2 MODULATORS OF HISTONE METHYLTRANSFERASE, AND METHODS OF USE THEREOF Epizyme, Inc. (US) 2013-10-09 EP disclosed
WO-2012082436-A2 MODULATORS OF HISTONE METHYLTRANSFERASE, AND METHODS OF USE THEREOF Epizyme, Inc. (US) 2012-06-21 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-20160068559-A1 Modulators of Histone Methyltransferase, and Methods of Use Thereof EHMT1, EHMT2, HNMT ALDH1A1 1412/4885HTT 1275/4885CYP3A4 4200/4885
US-20130310333-A1 Modulators of Histone Methyltransferase, and Methods of Use Thereof EHMT1, EHMT2, HNMT ALDH1A1 1412/4885HTT 1275/4885CYP3A4 4200/4885

“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.