SCHEMBL1986403

SCHEMBL1986403

O=C(CCC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.87

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES2 O00748 1/20 0.70
CES1 P23141 1/20 0.70
TP53 P04637 1/20 0.68
ALDH1A1 P00352 6/20 0.66
TSHR P16473 3/20 0.66
KMT2A Q03164 4/20 0.63
KMO O15229 1/20 0.63
KCNH2 Q12809 1/20 0.59
GAA P10253 1/20 0.58
MEN1 O00255 3/20 0.58
HTT P42858 2/20 0.58
AGTR1 P30556 1/20 0.58
PRSS1 P07477 1/20 0.57
PRSS2 P07478 1/20 0.57
PRSS3 P35030 1/20 0.57
LMNA P02545 1/20 0.57
MAPT P10636 2/20 0.56
MITF O75030 1/20 0.56
HSP90AA1 P07900 1/20 0.56
SMN1; SMN2 Q16637 1/20 0.56

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
SCHEMBL5500374 0.95 TP53 (0.67) CES2CES1TP53ALDH1A1TSHR
SCHEMBL7406991 0.93 TP53 (0.65) CES2CES1TP53ALDH1A1TSHR
SCHEMBL31226266 0.92 ALDH1A1 (0.66) CES2CES1TP53ALDH1A1TSHR
SCHEMBL10793736 0.92 TSHR (0.66) CES2CES1TP53ALDH1A1TSHR
SCHEMBL10790552 0.91 TSHR (0.65) CES2CES1TP53ALDH1A1TSHR
SCHEMBL568615 0.90 ALDH1A1 (0.63) CES2CES1TP53ALDH1A1TSHR
SCHEMBL30239804 0.89 ALDH1A1 (0.60) CES2CES1TP53ALDH1A1TSHR
SCHEMBL20547613 0.89 ALDH1A1 (0.60) CES2CES1TP53ALDH1A1TSHR
SCHEMBL30512072 0.87 CES2 (0.68) CES2CES1TP53ALDH1A1TSHR
SCHEMBL312393 0.87 CES2 (0.68) CES2CES1TP53ALDH1A1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2628481-B1 Trisubstituted heterocycles as replication inhibitors of hepatitis C virus HCV ABBVIE BAHAMAS LTD (BS) 2016-02-24 EP disclosed
US-20150218194-A1 Anti-Viral Compounds ABBVIE INC. (US) 2015-08-06 US disclosed
US-9006387-B2 Anti-viral compounds ABBVIE INC. (US) 2015-04-14 US disclosed
EP-2853531-A2 Antiviral compounds AbbVie Bahamas Ltd. (BS) 2015-04-01 EP disclosed
EP-2455376-B1 Heterocyclic compounds as inhibitors of hepatitis C virus (HCV) ABBVIE BAHAMAS LTD (BS) 2014-11-26 EP disclosed
US-20140315792-A1 ANTI-VIRAL COMPOUNDS ABBOTT LABORATORIES 2014-10-23 US disclosed
EP-2337781-B1 ANTI-VIRAL COMPOUNDS TO TREAT HCV INFECTION ABBVIE BAHAMAS LTD (BS) 2014-07-23 EP disclosed
EP-2368890-B9 Hepatitis C virus inhibitors ABBVIE BAHAMAS LTD (BS) 2013-10-30 EP disclosed
EP-2628481-A1 Trisubstituted heterocycles as replication inhibitors of hepatitis C virus HCV AbbVie Bahamas Ltd. (BS) 2013-08-21 EP disclosed
EP-2368890-B1 Hepatitis C virus inhibitors ABBVIE BAHAMAS LTD (BS) 2013-04-17 EP disclosed
EP-2455376-A1 Heterocyclic compounds as inhibitors of hepatitis C virus (HCV) Abbott Laboratories (US) 2012-05-23 EP disclosed
EP-2368890-A1 Hepatitis C virus inhibitors Abbott Laboratories (US) 2011-09-28 EP disclosed
EP-2337781-A2 ANTI-VIRAL COMPOUNDS TO TREAT HCV INFECTION Abbott Laboratories (US) 2011-06-29 EP disclosed
US-20100317568-A1 Anti-Viral Compounds Abbott Labaoratories (US) 2010-12-16 US disclosed
WO-2010144646-A2 ANTI-VIRAL COMPOUNDS ABBOTT LABORATORIES (US) 2010-12-16 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 (3 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-20100317568-A1 Anti-Viral Compounds HAVCR2, EIF2AK2, MAVS CES2 626/4885CES1 396/4885TP53 996/4885
US-20140315792-A1 ANTI-VIRAL COMPOUNDS HAVCR2, EIF2AK2, MAVS CES2 626/4885CES1 396/4885TP53 996/4885
US-20150218194-A1 Anti-Viral Compounds HAVCR2, EIF2AK2, MAVS CES2 626/4885CES1 396/4885TP53 996/4885

“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.