SCHEMBL2756376

SCHEMBL2756376

[2H]N1C(c2ccc(C)c([N+](=O)[O-])c2)CCC1c1ccc(C)c([N+](=O)[O-])c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.46
TSHR P16473 2/20 0.46
CYP3A4 P08684 1/20 0.46
RECQL P46063 1/20 0.46
MCOLN3 Q8TDD5 2/20 0.43
LMNA P02545 1/20 0.42
MAPK1 P28482 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
NPC1 O15118 1/20 0.41
RAB9A P51151 1/20 0.41
ABCC9 O60706 1/20 0.40
ABCC8 Q09428 1/20 0.40
KCNJ11 Q14654 1/20 0.40
KCNJ8 Q15842 1/20 0.40
CRHBP P24387 1/20 0.40
CRHR2 Q13324 1/20 0.40
HSD17B10 Q99714 1/20 0.40
CES2 O00748 1/20 0.39
CES1 P23141 1/20 0.39
KMT2A Q03164 1/20 0.39

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
SCHEMBL20401810 0.88 ALDH1A1 (0.49) ALDH1A1TSHRCYP3A4RECQLMCOLN3
SCHEMBL2756290 0.82 PKM (0.49) ALDH1A1TSHRLMNAMAPK1NPC1
SCHEMBL2756263 0.82 LMNA (0.48) ALDH1A1RECQLLMNAMAPK1NPC1
SCHEMBL2756291 0.81 TUBB4A (0.55) ALDH1A1TSHRCYP3A4LMNATDP1
SCHEMBL17913158 0.79 ALDH1A1 (0.53) ALDH1A1TSHRCYP3A4RECQLMCOLN3
SCHEMBL2756317 0.76 LMNA (0.43) ALDH1A1RECQLLMNAMAPK1NPC1
SCHEMBL2756324 0.75 LMNA (0.43) ALDH1A1RECQLLMNAMAPK1NPC1
SCHEMBL14183096 0.74 GAA (0.50) ALDH1A1TSHRCYP3A4RECQLMCOLN3
SCHEMBL2756371 0.74 LMNA (0.47) ALDH1A1RECQLLMNAHSD17B10CES1
SCHEMBL443595 0.73 GAA (0.41) ALDH1A1TSHRCYP3A4RECQLMCOLN3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120220562-A1 Anti-Viral Compounds Abbott Labaoratories (US) 2012-08-30 US disclosed
US-20120004196-A1 Anti-Viral Compounds Abbott Labaoratories (US) 2012-01-05 US disclosed
US-20110207699-A1 Anti-Viral Compounds Abbott Labaoratories (US) 2011-08-25 US disclosed
US-20110092415-A1 Anti-Viral Compounds Abbott Labaoratories (US) 2011-04-21 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 (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-20120220562-A1 Anti-Viral Compounds HAVCR2, EIF2AK2, MAVS ALDH1A1 2858/4885TSHR 4834/4885CYP3A4 1792/4885
US-20110092415-A1 Anti-Viral Compounds HAVCR2, EIF2AK2, MAVS ALDH1A1 2858/4885TSHR 4834/4885CYP3A4 1792/4885
US-20110207699-A1 Anti-Viral Compounds HAVCR2, EIF2AK2, MAVS ALDH1A1 2858/4885TSHR 4834/4885CYP3A4 1792/4885
US-20120004196-A1 Anti-Viral Compounds HAVCR2, EIF2AK2, MAVS ALDH1A1 2858/4885TSHR 4834/4885CYP3A4 1792/4885

“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.