SCHEMBL12124657

SCHEMBL12124657

CB(O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1

nearest known ligand 0.59

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 10/20 0.59
CYP1A2 P05177 2/20 0.59
CYP2C9 P11712 2/20 0.59
CYP2C19 P33261 1/20 0.59
MAPT P10636 5/20 0.57
LMNA P02545 1/20 0.55
CRHBP P24387 2/20 0.52
CRHR2 Q13324 2/20 0.52
MAPK1 P28482 1/20 0.51
POLB P06746 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
SMN1; SMN2 Q16637 2/20 0.49
HSD11B1 P28845 1/20 0.49
GRM5 P41594 1/20 0.47
HTT P42858 1/20 0.46

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
SCHEMBL12124662 0.88 CYP1A2 (0.54) ALDH1A1CYP1A2CYP2C9CYP2C19MAPT
SCHEMBL14334518 0.82 ALDH1A1 (0.68) ALDH1A1CYP1A2CYP2C9CYP2C19MAPT
SCHEMBL3281579 0.81 ALDH1A1 (0.66) ALDH1A1CYP1A2CYP2C9CYP2C19MAPT
SCHEMBL3281568 0.81 ALDH1A1 (0.66) ALDH1A1CYP1A2CYP2C9CYP2C19MAPT
SCHEMBL29445475 0.80 CYP1A2 (0.71) ALDH1A1CYP1A2CYP2C9CYP2C19MAPT
SCHEMBL14377392 0.80 CYP1A2 (0.71) ALDH1A1CYP1A2CYP2C9CYP2C19MAPT
SCHEMBL8259130 0.80 CYP1A2 (0.71) ALDH1A1CYP1A2CYP2C9CYP2C19MAPT
SCHEMBL3436165 0.80 ALDH1A1 (0.74) ALDH1A1CYP1A2CYP2C9CYP2C19MAPT
SCHEMBL12639914 0.78 ALDH1A1 (0.72) ALDH1A1CYP1A2CYP2C9CYP2C19MAPT
SCHEMBL781659 0.78 CYP1A2 (0.87) ALDH1A1CYP1A2CYP2C9CYP2C19MAPT

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 ALDH1A1 453/4885CYP1A2 2596/4885CYP2C9 2716/4885

“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.