SCHEMBL12124656

SCHEMBL12124656

O=C(C#Cc1ccccc1)NC1CCN(c2ncccc2[N+](=O)[O-])CC1

nearest known ligand 0.67

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 5/20 0.67
ALDH1A1 P00352 8/20 0.60
MAPT P10636 4/20 0.59
CRHBP P24387 2/20 0.54
CRHR2 Q13324 2/20 0.54
CYP1A2 P05177 2/20 0.51
CYP2C9 P11712 2/20 0.51
CYP2C19 P33261 1/20 0.51
SMN1; SMN2 Q16637 1/20 0.48
LMNA P02545 1/20 0.48
DRD2 P14416 1/20 0.47
HTR2A P28223 1/20 0.47
HTR2C P28335 1/20 0.47
HTR2B P41595 1/20 0.47
SIGMAR1 Q99720 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.47
MAPK1 P28482 1/20 0.45

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
SCHEMBL12124637 0.94 GRM5 (0.62) GRM5ALDH1A1MAPTCRHBPCRHR2
SCHEMBL12124661 0.90 GRM5 (0.63) GRM5ALDH1A1MAPTCRHBPCRHR2
SCHEMBL3281579 0.86 ALDH1A1 (0.66) GRM5ALDH1A1MAPTCRHBPCRHR2
SCHEMBL3281568 0.86 ALDH1A1 (0.66) GRM5ALDH1A1MAPTCRHBPCRHR2
SCHEMBL3640449 0.85 GRM5 (0.70) GRM5ALDH1A1MAPTCYP1A2CYP2C9
SCHEMBL12126266 0.82 ALDH1A1 (0.71) GRM5ALDH1A1MAPTCRHBPCRHR2
SCHEMBL3644034 0.82 GRM5 (0.66) GRM5ALDH1A1MAPTCYP1A2CYP2C9
SCHEMBL14334518 0.81 ALDH1A1 (0.68) GRM5ALDH1A1MAPTCRHBPCRHR2
SCHEMBL13201384 0.78 GRM5 (0.62) GRM5ALDH1A1MAPTCYP1A2CYP2C9
SCHEMBL3639130 0.77 GRM5 (0.70) GRM5ALDH1A1MAPTCYP1A2CYP2C9

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 336/4885ALDH1A1 453/4885MAPT 16/4885

“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.