SCHEMBL12124643

SCHEMBL12124643

O=C(C#Cc1ccccc1)N1CCC(Nc2ncccc2[N+](=O)[O-])C1

nearest known ligand 0.62

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 5/20 0.62
DPP4 P27487 1/20 0.41
DPP7 Q9UHL4 1/20 0.41
MAPT P10636 2/20 0.40
ALDH1A1 P00352 2/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
BTK Q06187 1/20 0.39
JAK2 O60674 4/20 0.38
JAK3 P52333 4/20 0.38
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
AR P10275 1/20 0.38
HSD11B1 P28845 1/20 0.37
SIGMAR1 Q99720 1/20 0.37

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
SCHEMBL8297575 0.94 GRM5 (0.67) GRM5DPP4DPP7MAPTALDH1A1
SCHEMBL8298896 0.92 GRM5 (0.63) GRM5DPP4DPP7MAPTALDH1A1
SCHEMBL23236018 0.85 DPP4 (0.47) GRM5DPP4DPP7MAPTALDH1A1
SCHEMBL21811036 0.85 DPP4 (0.47) GRM5DPP4DPP7MAPTALDH1A1
SCHEMBL21811037 0.85 DPP4 (0.47) GRM5DPP4DPP7MAPTALDH1A1
SCHEMBL12126174 0.83 ALDH1A1 (0.48) GRM5DPP4DPP7MAPTALDH1A1
SCHEMBL15204677 0.80 SMN1; SMN2 (0.48) GRM5DPP4DPP7MAPTALDH1A1
SCHEMBL15204675 0.80 SMN1; SMN2 (0.48) GRM5DPP4DPP7MAPTALDH1A1
SCHEMBL12126350 0.79 ALDH1A1 (0.50) MAPTALDH1A1SMN1; SMN2RAB9A
SCHEMBL23236057 0.78 DPP4 (0.47) GRM5DPP4DPP7MAPTALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8058292-B2 Therapeutic agents useful for treating pain PURDUE PHARMA L.P. (US) 2011-11-15 US disclosed
US-20100256111-A1 THERAPEUTIC AGENTS USEFUL FOR TREATING PAIN PURDUE PHARMA L.P. (US) 2010-10-07 US disclosed
US-7767699-B2 Therapeutic agents useful for treating pain PURDUE PHARMA, L.P. (US) 2010-08-03 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-20100256111-A1 THERAPEUTIC AGENTS USEFUL FOR TREATING PAIN CHRNA10, ACHE, SNCA GRM5 336/4885DPP4 1809/4885DPP7 2994/4885

“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.