SCHEMBL1105461

SCHEMBL1105461

Cc1nc2c(cc1C#N)CCCCC2

nearest known ligand 0.69

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 5/20 0.63
KDM4E B2RXH2 6/20 0.62
ALDH1A1 P00352 11/20 0.56
HTT P42858 2/20 0.56
HIF1A Q16665 1/20 0.56
HSD17B10 Q99714 3/20 0.54
TSHR P16473 2/20 0.54
NPSR1 Q6W5P4 3/20 0.52
PPARG P37231 2/20 0.52
NCOA2 Q15596 2/20 0.52
GAA P10253 1/20 0.52
NCOA1 Q15788 1/20 0.52
NCOA3 Q9Y6Q9 1/20 0.52
RAB9A P51151 4/20 0.50
NPC1 O15118 2/20 0.50
KMT2A Q03164 1/20 0.50
TDP1 Q9NUW8 1/20 0.50
MAPK1 P28482 2/20 0.49
ALOX15 P16050 1/20 0.49
L3MBTL1 Q9Y468 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
SCHEMBL15116256 0.98 SMN1; SMN2 (0.65) SMN1; SMN2KDM4EALDH1A1HTTHIF1A
SCHEMBL1101908 0.80 KDM4E (0.94) SMN1; SMN2KDM4EALDH1A1HTTHIF1A
SCHEMBL14955079 0.79 SMN1; SMN2 (0.63) SMN1; SMN2KDM4EALDH1A1HTTHIF1A
SCHEMBL7913275 0.79 SMN1; SMN2 (0.97) SMN1; SMN2KDM4EALDH1A1HTTHIF1A
SCHEMBL1102006 0.79 SMN1; SMN2 (0.58) SMN1; SMN2KDM4EALDH1A1HTTHIF1A
SCHEMBL7903020 0.79 SMN1; SMN2 (0.58) SMN1; SMN2KDM4EALDH1A1HTTHIF1A
SCHEMBL8388801 0.79 SMN1; SMN2 (0.58) SMN1; SMN2KDM4EALDH1A1HTTHIF1A
SCHEMBL1101919 0.79 SMN1; SMN2 (0.58) SMN1; SMN2KDM4EALDH1A1HTTHIF1A
SCHEMBL23782803 0.77 SMN1; SMN2 (0.65) SMN1; SMN2KDM4EALDH1A1HTTHIF1A
SCHEMBL4107462 0.77 SMN1; SMN2 (0.65) SMN1; SMN2KDM4EALDH1A1HTTHIF1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130184258-A1 Compositions Useful as Inhibitors of Voltage-Gated Sodium Channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-07-18 US disclosed
US-8309543-B2 Compositions useful as inhibitors of voltage-gated sodium channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-11-13 US disclosed
US-8153655-B2 Compositions useful as inhibitors of voltage-gated sodium channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-04-10 US disclosed
US-20100087479-A1 Compositions Useful as Inhibitors of Voltage-Gated Sodium Channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-04-08 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 (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-20100087479-A1 Compositions Useful as Inhibitors of Voltage-Gated Sodium Channels SCNN1G, KCNN3, KCNN2 SMN1; SMN2 524/4885KDM4E 2385/4885ALDH1A1 2811/4885
US-20130184258-A1 Compositions Useful as Inhibitors of Voltage-Gated Sodium Channels SCNN1G, KCNN3, KCNN2 SMN1; SMN2 524/4885KDM4E 2385/4885ALDH1A1 2811/4885

“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.