SCHEMBL12363963

SCHEMBL12363963

CC(C)(C)N1CCCC(O)(c2ccccc2)C1

nearest known ligand 0.51

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 10/20 0.51
GRIN2D O15399 1/20 0.51
GRIN3B O60391 1/20 0.51
CHRM2 P08172 1/20 0.51
CHRM1 P11229 1/20 0.51
GRIN1 Q05586 1/20 0.51
KCNH2 Q12809 1/20 0.51
GRIN2A Q12879 1/20 0.51
GRIN2B Q13224 1/20 0.51
GRIN2C Q14957 1/20 0.51
GRIN3A Q8TCU5 1/20 0.51
HSD11B1 P28845 4/20 0.49
OPRL1 P41146 10/20 0.45
OPRK1 P41145 9/20 0.45
OPRD1 P41143 8/20 0.45
ALDH1A1 P00352 2/20 0.45
POLB P06746 1/20 0.43

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
Hydrochloric Acid SCHEMBL10752401 0.98 OPRM1 (0.50) OPRM1GRIN2DGRIN3BCHRM2CHRM1
SCHEMBL24422207 0.90 OPRM1 (0.59) OPRM1GRIN2DGRIN3BCHRM2CHRM1
SCHEMBL20003963 0.89 OPRM1 (0.62) OPRM1GRIN2DGRIN3BCHRM2CHRM1
SCHEMBL19462825 0.84 OPRM1 (0.43) OPRM1GRIN2DGRIN3BCHRM2CHRM1
SCHEMBL18115648 0.83 ALDH1A1 (0.58) OPRM1GRIN2DGRIN3BCHRM2CHRM1
SCHEMBL28301582 0.82 OPRM1 (0.49) OPRM1GRIN1GRIN2AGRIN2BHSD11B1
SCHEMBL2629517 0.81 OPRM1 (0.70) OPRM1GRIN2DGRIN3BCHRM2CHRM1
SCHEMBL23773726 0.79 OPRM1 (0.53) OPRM1GRIN2DGRIN3BCHRM2CHRM1
SCHEMBL16510074 0.78 OPRM1 (0.53) OPRM1GRIN1GRIN2AHSD11B1OPRL1
SCHEMBL3025606 0.77 OPRM1 (0.56) OPRM1GRIN2DGRIN3BCHRM2CHRM1

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-8247401-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2012-08-21 US disclosed
US-20110206783-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME LLC 2011-08-25 US disclosed
US-20100266714-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME LLC 2010-10-21 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-20100266714-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN P2RX3, P2RX1, P2RX2 OPRM1 40/4885GRIN2D 1036/4885GRIN3B 108/4885
US-20110206783-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN P2RX3, P2RX1, P2RX2 OPRM1 43/4885GRIN2D 1117/4885GRIN3B 113/4885

“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.