SCHEMBL422945

SCHEMBL422945

CN(C)C(=O)Cn1c(-c2ccc(Oc3ccccc3)cc2)c(C2CCCCC2)c2sc(C(=O)O)cc21

nearest known ligand 0.85

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CYP2D6 P10635 2/20 0.38
HRH1 P35367 2/20 0.38
KCNH2 Q12809 2/20 0.38
BTK Q06187 3/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
MAPT P10636 1/20 0.35
NPY5R Q15761 1/20 0.35
STAT3 P40763 3/20 0.33
GRIN1 Q05586 1/20 0.33
GRIN2B Q13224 1/20 0.33
MEN1 O00255 1/20 0.33
HPGD P15428 1/20 0.33
KMT2A Q03164 1/20 0.33
TSPO P30536 1/20 0.32

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
SCHEMBL2997714 0.92 MAPT (0.38) CYP2D6HRH1KCNH2MAPTGRIN1
SCHEMBL423330 0.91 GRIN1 (0.39) GRIN1GRIN2BMEN1HPGDKMT2A
SCHEMBL424912 0.90 NR4A2 (0.41) CYP2D6HRH1KCNH2SMN1; SMN2GRIN1
SCHEMBL2987937 0.88 CNR1 (0.35) CYP2D6HRH1KCNH2MAPTGRIN1
SCHEMBL13211534 0.88 CYP2D6 (0.39) CYP2D6HRH1KCNH2MAPTGRIN1
SCHEMBL2988868 0.87 ESR1 (0.39) CYP2D6HRH1KCNH2GRIN1GRIN2B
SCHEMBL2996782 0.87 ALDH1A1 (0.39) CYP2D6HRH1KCNH2MAPTMEN1
SCHEMBL2998266 0.86 GRIN1 (0.34) CYP2D6HRH1KCNH2MAPTGRIN1
SCHEMBL422946 0.84 SMN1; SMN2 (0.41) SMN1; SMN2GRIN2BTSPO
SCHEMBL13211504 0.83 GRIN2B (0.38) CYP2D6HRH1KCNH2MAPTGRIN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120020920-A1 5-5-MEMBERED FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2012-01-26 US claimed
US-20090036444-A1 5-5-Membered fused heterocyclic compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2009-02-05 US claimed
EP-1688420-A1 5-5-MEMBERED FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2006-08-09 EP claimed
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-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-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-20090036444-A1 5-5-Membered fused heterocyclic compound and use thereof as HCV polymerase inhibitor JAPAN TOBACCO INC. (JP) 2009-02-05 US disclosed
EP-1688420-A1 5-5-MEMBERED FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR JAPAN TOBACCO INC. (JP) 2006-08-09 EP 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 (2 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-20090036444-A1 5-5-Membered fused heterocyclic compound and use thereof as HCV polymerase inhibitor GTF3C5, ZC3HAV1, POLI CYP2D6 1993/4885HRH1 3789/4885KCNH2 3844/4885
US-20120020920-A1 5-5-MEMBERED FUSED HETEROCYCLIC COMPOUND AND USE THEREOF AS HCV POLYMERASE INHIBITOR GTF3C5, ZC3HAV1, POLI CYP2D6 1993/4885HRH1 3789/4885KCNH2 3844/4885

“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.