SCHEMBL9102579

SCHEMBL9102579

CC(C)C(CN1CCC(O)C1)N(C)C(=O)c1ccc(Br)cc1

nearest known ligand 0.50

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ HRH3 Q9Y5N1 1/20 0.50
▸ OPRK1 P41145 6/20 0.46
▸ OPRM1 P35372 1/20 0.46
▸ OPRD1 P41143 1/20 0.46
▸ CYP2D6 P10635 3/20 0.43
▸ CHRM2 P08172 1/20 0.41
▸ CHRM3 P20309 1/20 0.41

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
SCHEMBL9102562 1.00 HRH3 (0.50) HRH3OPRK1OPRM1OPRD1CYP2D6
SCHEMBL9105109 0.91 HRH3 (0.41) HRH3CHRM2CHRM3
SCHEMBL9102479 0.91 HRH3 (0.41) HRH3CHRM2CHRM3
SCHEMBL9106444 0.90 HRH3 (0.51) HRH3OPRK1OPRM1OPRD1CYP2D6
SCHEMBL9101596 0.89 HRH3 (0.50) HRH3OPRK1OPRM1OPRD1CYP2D6
SCHEMBL9101608 0.89 HRH3 (0.50) HRH3OPRK1OPRM1OPRD1CYP2D6
SCHEMBL9102643 0.89 HRH3 (0.50) HRH3OPRK1OPRM1OPRD1CYP2D6
SCHEMBL9103836 0.83 KDM4E (0.40) HRH3CHRM2CHRM3
SCHEMBL9103826 0.83 KDM4E (0.40) HRH3CHRM2CHRM3
SCHEMBL9101652 0.83 ALDH1A1 (0.43) HRH3CHRM2

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-20130143858-A1 COMPOUNDS AND THEIR USE AS IKACH BLOCKERS ASTRAZENECA AB (SE) 2013-06-06 — — US disclosed
US-8361998-B2 Compounds and their use as IKACh blockers ASTRAZENECA AB 2013-01-29 — — US disclosed
US-20120142659-A1 COMPOUNDS AND THEIR USE AS IKACH BLOCKERS ASTRAZENECA AB (SE) 2012-06-07 — — 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-20130143858-A1 COMPOUNDS AND THEIR USE AS IKACH BLOCKERS KCNH2, KCNJ2, KCNH3 HRH3 942/4885OPRK1 398/4885OPRM1 973/4885
US-20120142659-A1 COMPOUNDS AND THEIR USE AS IKACH BLOCKERS KCNH2, KCNJ2, KCNH3 HRH3 942/4885OPRK1 398/4885OPRM1 973/4885

“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.

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