SCHEMBL2846191

SCHEMBL2846191

COc1cc(C)c([N+](=O)[O-])c([N+](=O)[O-])c1OC

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PKM P14618 1/20 0.53
MCL1 Q07820 1/20 0.49
HTT P42858 3/20 0.47
TDP1 Q9NUW8 4/20 0.45
ALDH1A1 P00352 3/20 0.45
TSHR P16473 1/20 0.45
SMN1; SMN2 Q16637 2/20 0.44
LMNA P02545 1/20 0.44
GAA P10253 1/20 0.44
MAPK1 P28482 1/20 0.44
PTGS2 P35354 1/20 0.44
TUBB4A P04350 2/20 0.42
TUBB P07437 2/20 0.42
TUBA3C P0DPH7 2/20 0.42
TUBA1B P68363 2/20 0.42
TUBA4A P68366 2/20 0.42
TUBB4B P68371 2/20 0.42
TUBB3 Q13509 2/20 0.42
TUBB2A Q13885 2/20 0.42
TUBB8 Q3ZCM7 2/20 0.42

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
Benzene SCHEMBL27773872 0.96 PKM (0.54) PKMMCL1HTTTDP1ALDH1A1
SCHEMBL19383230 0.87 PKM (0.51) PKMMCL1HTTTDP1ALDH1A1
SCHEMBL11197453 0.85 PKM (0.56) PKMMCL1HTTTDP1ALDH1A1
SCHEMBL11572355 0.81 HTT (0.57) PKMMCL1HTTTDP1ALDH1A1
SCHEMBL30833892 0.78 PKM (0.53) PKMMCL1HTTTDP1ALDH1A1
SCHEMBL27803052 0.78 PKM (0.53) PKMMCL1HTTTDP1ALDH1A1
SCHEMBL30166025 0.78 PKM (0.53) PKMMCL1HTTTDP1ALDH1A1
SCHEMBL14420116 0.78 TDP1 (0.49) PKMMCL1HTTTDP1ALDH1A1
SCHEMBL9348700 0.77 PKM (0.65) PKMMCL1HTTTDP1ALDH1A1
SCHEMBL9348410 0.76 PKM (0.55) PKMMCL1HTTTDP1ALDH1A1

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
EP-2152670-B1 BRIDGED SIX-MEMBERED RING COMPOUNDS ACTELION PHARMACEUTICALS LTD (CH) 2013-12-25 EP disclosed
US-8202885-B2 Bridged six-membered ring compounds ACTELION PHARMACEUTICALS LTD. (CH) 2012-06-19 US disclosed
US-20100130545-A1 BRIDGED SIX-MEMBERED RING COMPOUNDS IDORSIA PHARMACEUTICALS LTD (CH) 2010-05-27 US disclosed
EP-2152670-A1 BRIDGED SIX-MEMBERED RING COMPOUNDS Actelion Pharmaceuticals Ltd. (CH) 2010-02-17 EP disclosed
WO-2008132679-A1 BRIDGED SIX-MEMBERED RING COMPOUNDS ACTELION PHARMACEUTICALS LTD (CH) 2008-11-06 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 (1 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-20100130545-A1 BRIDGED SIX-MEMBERED RING COMPOUNDS CACNA1E, CACNA1B, CACNA1A PKM 4209/4885MCL1 2401/4885HTT 2887/4885

“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.