SCHEMBL791916

SCHEMBL791916

COc1cccc(OCC2CCN(S(C)(=O)=O)CC2)c1

nearest known ligand 0.54

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.54
CHRNB4 P30926 1/20 0.53
CHRNA3 P32297 1/20 0.53
CYP4F2 P78329 1/20 0.49
CYP4A11 Q02928 1/20 0.49
NPY5R Q15761 1/20 0.46
MEN1 O00255 1/20 0.46
KMT2A Q03164 1/20 0.46
TSHR P16473 1/20 0.45
ALK Q9UM73 1/20 0.44
FPR2 P25090 1/20 0.44
PROKR1 Q8TCW9 1/20 0.44
FFAR1 O14842 1/20 0.44
F2 P00734 2/20 0.44
HTT P42858 1/20 0.43

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
SCHEMBL13106249 0.86 CYP4F2 (0.52) ALDH1A1CYP4F2CYP4A11TSHRALK
SCHEMBL13096980 0.86 CHRNB4 (0.55) ALDH1A1CHRNB4CHRNA3CYP4F2CYP4A11
SCHEMBL3097872 0.85 MAOB (0.48) ALDH1A1CYP4F2CYP4A11
SCHEMBL791914 0.82 CHRNB4 (0.63) CHRNB4CHRNA3
SCHEMBL30889109 0.81 CHRNB4 (0.60) ALDH1A1CHRNB4CHRNA3TSHR
SCHEMBL13798779 0.81 CHRNB4 (0.60) ALDH1A1CHRNB4CHRNA3TSHR
SCHEMBL791378 0.79 NPC1 (0.56) CHRNB4CHRNA3CYP4F2CYP4A11KMT2A
SCHEMBL22516952 0.78 CYP4F2 (0.56) ALDH1A1CYP4F2CYP4A11MEN1KMT2A
SCHEMBL16030950 0.77 CYP4F2 (0.42) CYP4F2CYP4A11FFAR1
SCHEMBL5655460 0.77 CYP4F2 (0.52) ALDH1A1CYP4F2CYP4A11ALK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120070409-A1 TETRACYCLIC FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2012-03-22 US disclosed
US-20120070409-A1 TETRACYCLIC FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2012-03-22 US disclosed
US-20120020920-A1 5-5-MEMBERED FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2012-01-26 US disclosed
US-20120020920-A1 5-5-MEMBERED FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2012-01-26 US disclosed
US-7977331-B1 Tetracyclic fused heterocyclic compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2011-07-12 US disclosed
US-7977331-B1 Tetracyclic fused heterocyclic compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2011-07-12 US disclosed
EP-2206715-A1 Fused heterotetracyclic compounds and use thereof as hcv polymerase inhibitor Japan Tobacco, Inc. (JP) 2010-07-14 EP disclosed
US-7659263-B2 Thienopyrrole compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2010-02-09 US disclosed
US-7659263-B2 Thienopyrrole compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2010-02-09 US disclosed
US-20090036444-A1 5-5-Membered fused heterocyclic compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2009-02-05 US disclosed
US-20090036444-A1 5-5-Membered fused heterocyclic compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2009-02-05 US disclosed
US-20070049593-A1 Tetracyclic fused heterocyclic compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2007-03-01 US disclosed
US-20070049593-A1 Tetracyclic fused heterocyclic compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2007-03-01 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-20070049593-A1 Tetracyclic fused heterocyclic compound and use thereof as HCV polymerase inhibitor POLI, TERT, ZC3HAV1 ALDH1A1 750/4885CHRNB4 4879/4885CHRNA3 4868/4885
US-20090036444-A1 5-5-Membered fused heterocyclic compound and use thereof as HCV polymerase inhibitor GTF3C5, ZC3HAV1, POLI ALDH1A1 596/4885CHRNB4 4876/4885CHRNA3 4851/4885
US-20120020920-A1 5-5-MEMBERED FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR GTF3C5, ZC3HAV1, POLI ALDH1A1 596/4885CHRNB4 4876/4885CHRNA3 4851/4885
US-20120070409-A1 TETRACYCLIC FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR POLI, TERT, ZC3HAV1 ALDH1A1 750/4885CHRNB4 4879/4885CHRNA3 4868/4885

“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.