SCHEMBL979099

SCHEMBL979099

O=C(c1ncccc1C1CC1)N(c1ccccn1)c1nnc[nH]1

nearest known ligand 0.35

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
NPSR1 Q6W5P4 2/20 0.35
HTT P42858 1/20 0.35
ALDH1A1 P00352 3/20 0.34
S1PR3 Q99500 1/20 0.34
TP53 P04637 1/20 0.33
HCAR2 Q8TDS4 2/20 0.32
HCRTR1 O43613 1/20 0.32
PTGIR P43119 1/20 0.32
MAPT P10636 1/20 0.32
SMN1; SMN2 Q16637 3/20 0.31
TRPM8 Q7Z2W7 2/20 0.31
LMNA P02545 1/20 0.31
OPRM1 P35372 2/20 0.31
NPC1 O15118 2/20 0.30
PDK2 Q15119 1/20 0.30
RAB9A P51151 1/20 0.30
KMT2A Q03164 1/20 0.30
HSD17B10 Q99714 1/20 0.30

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
SCHEMBL985186 0.88 NPSR1 (0.38) NPSR1HTTALDH1A1S1PR3TP53
SCHEMBL978875 0.88 HCAR2 (0.35) HCAR2HCRTR1PTGIRTRPM8PDK2
SCHEMBL977783 0.84 S1PR3 (0.33) NPSR1HTTALDH1A1S1PR3TP53
SCHEMBL15153028 0.81 HCAR2 (0.32) HCAR2HCRTR1
SCHEMBL15410049 0.81 ALDH1A1 (0.36) NPSR1HTTALDH1A1S1PR3TP53
SCHEMBL986589 0.78 TSHR (0.47) NPSR1HTTALDH1A1TP53MAPT
SCHEMBL15410114 0.69 OPRM1 (0.35) NPSR1HTTALDH1A1TP53PTGIR
SCHEMBL15153076 0.68
SCHEMBL6502458 0.67 HCRTR1 (0.44) NPSR1ALDH1A1HCAR2HCRTR1MAPT
SCHEMBL15153063 0.66

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110009410-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS GILEAD SCIENCES, INC. (US) 2011-01-13 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 (1 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-20110009410-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS BAX, CASP1, AIFM1 NPSR1 4141/4885HTT 2903/4885ALDH1A1 4337/4885

“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.