SCHEMBL8300172

SCHEMBL8300172

Cc1c(OC(C)(C)C)cccc1[N+](=O)[O-]

nearest known ligand 0.60

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.60
TSHR P16473 3/20 0.55
SMN1; SMN2 Q16637 3/20 0.55
ALDH1A1 P00352 5/20 0.49
HTT P42858 1/20 0.45
KMT2A Q03164 1/20 0.44
HSD17B10 Q99714 1/20 0.44
L3MBTL1 Q9Y468 3/20 0.44
HPGD P15428 1/20 0.44
NPC1 O15118 3/20 0.43
RAB9A P51151 2/20 0.43
RECQL P46063 1/20 0.43
MAPK1 P28482 2/20 0.43
GAA P10253 1/20 0.43
MAPT P10636 1/20 0.41
GPR35 Q9HC97 1/20 0.41
KDM4E B2RXH2 1/20 0.41
LMNA P02545 1/20 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
SCHEMBL27843148 0.85 TDP1 (0.58) TDP1TSHRSMN1; SMN2ALDH1A1HTT
SCHEMBL1554822 0.84 ALDH1A1 (0.63) TDP1TSHRSMN1; SMN2ALDH1A1HTT
SCHEMBL12671479 0.83 TDP1 (0.37) TDP1TSHRSMN1; SMN2ALDH1A1HTT
SCHEMBL29229957 0.82 TDP1 (0.69) TDP1TSHRSMN1; SMN2ALDH1A1HSD17B10
SCHEMBL1067214 0.81 NPSR1 (0.52) TDP1TSHRSMN1; SMN2ALDH1A1HTT
SCHEMBL943484 0.80 TDP1 (0.69) TDP1TSHRSMN1; SMN2ALDH1A1KMT2A
SCHEMBL29391066 0.80 TDP1 (0.69) TDP1TSHRSMN1; SMN2ALDH1A1KMT2A
SCHEMBL8579709 0.80 ALDH1A1 (0.46) TDP1TSHRSMN1; SMN2ALDH1A1HTT
SCHEMBL9507212 0.79 TDP1 (0.55) TDP1TSHRSMN1; SMN2ALDH1A1HTT
SCHEMBL19006811 0.79 TDP1 (0.64) TDP1TSHRSMN1; SMN2ALDH1A1HSD17B10

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-20120269769-A1 Hepatitis C Inhibitor Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-10-25 US disclosed
US-20120034187-A1 Hepatitis C Inhibitor Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-09 US disclosed
US-8067438-B2 Hepatitis C inhibitor compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-11-29 US disclosed
US-20110177030-A1 Hepatitis C Inhibitor Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-07-21 US disclosed
US-7939667-B2 Hepatitis C inhibitor compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-10 US disclosed
US-7585845-B2 Hepatitis C inhibitor compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-09-08 US disclosed
EP-1654261-B1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INT (DE) 2007-11-14 EP disclosed
US-20070243166-A1 Hepatitis C Inhibitor Compounds LLINAS-BRUNET MONTSE 2007-10-18 US disclosed
WO-2004103996-A1 HEPATITIS C INHIBITOR COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2004-12-02 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 (4 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-20120269769-A1 Hepatitis C Inhibitor Compounds HAVCR2, CTRL, CTRC TDP1 3998/4885TSHR 2825/4885SMN1; SMN2 4624/4885
US-20070243166-A1 Hepatitis C Inhibitor Compounds HAVCR2, CTRL, CTRC TDP1 3998/4885TSHR 2825/4885SMN1; SMN2 4624/4885
US-20120034187-A1 Hepatitis C Inhibitor Compounds HAVCR2, CTRL, CTRC TDP1 3998/4885TSHR 2825/4885SMN1; SMN2 4624/4885
US-20110177030-A1 Hepatitis C Inhibitor Compounds HAVCR2, CTRL, CTRC TDP1 3998/4885TSHR 2825/4885SMN1; SMN2 4624/4885

“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.