SCHEMBL2082235

SCHEMBL2082235

Cc1c(N2CC[C@@H](C3(N)CC3)C2)cc(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.63
SCN5A Q14524 1/20 0.44
KCNH2 Q12809 10/20 0.41
HRH3 Q9Y5N1 1/20 0.38
POLB P06746 2/20 0.36
ALDH1A1 P00352 1/20 0.36
CHRM2 P08172 1/20 0.36
CHRM1 P11229 1/20 0.36
OPRM1 P35372 1/20 0.36
OPRD1 P41143 1/20 0.36
CACNA1F O60840 1/20 0.35
MAPK1 P28482 1/20 0.35
CACNA1D Q01668 1/20 0.35
CACNA1S Q13698 1/20 0.35
CACNA1C Q13936 1/20 0.35
TOP2A P11388 6/20 0.35
TOP2B Q02880 4/20 0.35
TOP1 P11387 2/20 0.34
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33

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
SCHEMBL2082234 1.00 CYP3A4 (0.63) CYP3A4SCN5AKCNH2HRH3POLB
SCHEMBL2083026 0.92 CYP3A4 (0.63) CYP3A4SCN5AKCNH2HRH3POLB
SCHEMBL2083029 0.92 CYP3A4 (0.63) CYP3A4SCN5AKCNH2HRH3POLB
SCHEMBL2083115 0.91 CYP3A4 (0.62) CYP3A4SCN5AKCNH2HRH3POLB
SCHEMBL2083111 0.91 CYP3A4 (0.62) CYP3A4SCN5AKCNH2HRH3POLB
SCHEMBL2080688 0.89 CYP3A4 (0.51) CYP3A4SCN5AKCNH2HRH3POLB
SCHEMBL2080690 0.89 CYP3A4 (0.51) CYP3A4SCN5AKCNH2HRH3POLB
SCHEMBL2082679 0.89 CYP3A4 (0.74) CYP3A4SCN5AKCNH2HRH3POLB
SCHEMBL2082681 0.89 CYP3A4 (0.74) CYP3A4SCN5AKCNH2HRH3POLB
SCHEMBL2081915 0.85 CYP3A4 (0.81) CYP3A4SCN5AKCNH2POLBALDH1A1

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
EP-1336611-B1 DEHALOGENO COMPOUNDS DAIICHI SEIYAKU CO (JP) 2007-09-05 EP claimed
US-20070123560-A1 Dehalogeno-compounds DAIICHI PHARMACEUTICAL CO., LTD. 2007-05-31 US claimed
US-20040063754-A1 Dehalogeno compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-04-01 US claimed
EP-1336611-A1 DEHALOGENO COMPOUNDS DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-08-20 EP claimed
US-7902226-B2 Dehalogeno-compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2011-03-08 US disclosed
US-7902226-B2 Dehalogeno-compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2011-03-08 US disclosed
US-7902226-B2 Dehalogeno-compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2011-03-08 US disclosed
EP-1336611-B1 DEHALOGENO COMPOUNDS DAIICHI SEIYAKU CO (JP) 2007-09-05 EP disclosed
US-20070123560-A1 Dehalogeno-compounds DAIICHI PHARMACEUTICAL CO., LTD. 2007-05-31 US disclosed
US-20070123560-A1 Dehalogeno-compounds DAIICHI PHARMACEUTICAL CO., LTD. 2007-05-31 US disclosed
US-20070123560-A1 Dehalogeno-compounds DAIICHI PHARMACEUTICAL CO., LTD. 2007-05-31 US disclosed
US-20040063754-A1 Dehalogeno compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-04-01 US disclosed
EP-1336611-A1 DEHALOGENO COMPOUNDS DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-08-20 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-20040063754-A1 Dehalogeno compounds DEK, PGLS, RPS27L CYP3A4 198/4885SCN5A 1495/4885KCNH2 1597/4885
US-20070123560-A1 Dehalogeno-compounds DEK, RPS27L, POLL CYP3A4 277/4885SCN5A 1594/4885KCNH2 1059/4885

“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.