SCHEMBL12845600

SCHEMBL12845600

COc1ccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4nccs4)cc3C2)cc1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PKM P14618 4/20 0.61
MGAT3 Q09327 8/20 0.54
SCN1A P35498 1/20 0.52
SCN8A Q9UQD0 1/20 0.52
PTPN1 P18031 1/20 0.51
PTPN11 Q06124 1/20 0.51
PTPN22 Q9Y2R2 1/20 0.51
ALDH1A1 P00352 3/20 0.50
MGAT2 Q10469 2/20 0.50
MEN1 O00255 1/20 0.50
KMT2A Q03164 1/20 0.50
MOGAT2 Q3SYC2 1/20 0.50
MGAT1 P26572 1/20 0.50
PPARG P37231 1/20 0.50
SCN3A Q9NY46 1/20 0.50
CYP1A2 P05177 1/20 0.49
CYP3A4 P08684 1/20 0.49
CYP2D6 P10635 1/20 0.49
CYP2C9 P11712 1/20 0.49
CYP2C19 P33261 1/20 0.49

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
SCHEMBL12783443 0.93 PKM (0.58) PKMMGAT3SCN1ASCN8APTPN1
SCHEMBL12782748 0.83 SCN3A (0.70) PKMSCN1ASCN8APTPN1PTPN11
SCHEMBL12845646 0.81 SCN3A (0.55) PKMSCN1ASCN8AALDH1A1MEN1
SCHEMBL15399931 0.81 CA1 (0.54) PKMSCN1ASCN8APTPN1PTPN11
SCHEMBL12845590 0.81 SCN3A (0.71) PKMSCN1ASCN8AALDH1A1MEN1
SCHEMBL12845725 0.81 SCN3A (0.59) PKMSCN1ASCN8AALDH1A1MEN1
SCHEMBL12845594 0.81 SCN3A (0.57) PKMALDH1A1MOGAT2SCN3A
SCHEMBL12845826 0.79 SCN3A (0.59) PKMALDH1A1SCN3A
SCHEMBL2075384 0.78 SCN3A (0.57) SCN3ASMN1; SMN2
SCHEMBL12845613 0.77 SCN3A (0.53) SCN1ASCN8AMOGAT2SCN3ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9035059-B2 Nitrogen-containing condensed heterocyclic compound TAISHO PHARMACEUTICAL CO., LTD. (JP) 2015-05-19 US claimed
EP-2687507-A1 NITROGEN-CONTAINING CONDENSED HETEROCYCLIC COMPOUND Taisho Pharmaceutical Co., Ltd. (JP) 2014-01-22 EP claimed
US-20140005382-A1 NITROGEN-CONTAINING CONDENSED HETEROCYCLIC COMPOUND TAISHO PHARMACEUTICAL CO., LTD. (JP) 2014-01-02 US claimed
US-9035059-B2 Nitrogen-containing condensed heterocyclic compound TAISHO PHARMACEUTICAL CO., LTD. (JP) 2015-05-19 US disclosed
EP-2687507-A1 NITROGEN-CONTAINING CONDENSED HETEROCYCLIC COMPOUND Taisho Pharmaceutical Co., Ltd. (JP) 2014-01-22 EP disclosed
US-20140005382-A1 NITROGEN-CONTAINING CONDENSED HETEROCYCLIC COMPOUND TAISHO PHARMACEUTICAL CO., LTD. (JP) 2014-01-02 US disclosed
US-8362032-B2 Bicyclic derivatives as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-01-29 US disclosed
US-20110059965-A1 BICYCLIC DERIVATIVES AS MODULATORS OF ION CHANNELS VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-10 US disclosed
US-7786137-B2 Bicyclic derivatives as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-08-31 US disclosed
US-7786137-B2 Bicyclic derivatives as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-08-31 US disclosed
US-20090012117-A1 Bicyclic derivatives as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2009-01-08 US disclosed
US-20090012117-A1 Bicyclic derivatives as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED 2009-01-08 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 (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-20140005382-A1 NITROGEN-CONTAINING CONDENSED HETEROCYCLIC COMPOUND LCAT, ACAT2, SOAT2 PKM 3550/4885MGAT3 222/4885SCN1A 1263/4885
US-20090012117-A1 Bicyclic derivatives as modulators of ion channels CACNA1C, CACNA1B, CACNA1D PKM 2958/4885MGAT3 1330/4885SCN1A 54/4885
US-20110059965-A1 BICYCLIC DERIVATIVES AS MODULATORS OF ION CHANNELS CACNA1C, CACNA1B, CACNA1D PKM 2958/4885MGAT3 1330/4885SCN1A 54/4885

“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.