Sugi Predict

Sugi Predict / Compounds / SCHEMBL3043972

SCHEMBL3043972

SCHEMBL3043972

CC1(C)CCC(NCc2ccc(-c3ccc4[nH]cnc4c3)cc2F)CC1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ BACE1 P56817 3/20 0.37
▸ KCNH2 Q12809 1/20 0.37
▸ TGFBR1 P36897 2/20 0.37
▸ BMPR1B O00238 1/20 0.37
▸ BMPR1A P36894 1/20 0.37
▸ ACVRL1 P37023 1/20 0.37
▸ ACVR1 Q04771 1/20 0.37
▸ BCHE P06276 2/20 0.35
▸ ACHE P22303 2/20 0.35
▸ QPCT Q16769 2/20 0.34
▸ QPCTL Q9NXS2 1/20 0.34
▸ HSD11B1 P28845 1/20 0.32
▸ OPRM1 P35372 3/20 0.32
▸ OPRL1 P41146 3/20 0.32
▸ CXCR3 P49682 2/20 0.32
▸ JAK2 O60674 1/20 0.31
▸ JAK1 P23458 1/20 0.31
▸ HTR2A P28223 1/20 0.31
▸ HTR2C P28335 1/20 0.31
▸ HTR2B P41595 1/20 0.31

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 SCHEMBL3034125 0.99 BACE1 (0.36) BACE1KCNH2TGFBR1BMPR1BBMPR1A
SCHEMBL13137172 0.90 BACE1 (0.36) BACE1KCNH2BCHEACHEQPCT
SCHEMBL3051522 0.90 GRIN2B (0.32) BACE1KCNH2TGFBR1BMPR1BBMPR1A
Hydrochloric Acid SCHEMBL3034905 0.89 GRIN2B (0.31) BACE1KCNH2OPRM1OPRL1ALOX5AP
SCHEMBL13137125 0.88 OPRM1 (0.32) OPRM1OPRL1MAPT
SCHEMBL13137144 0.88 S1PR1 (0.35) QPCTOPRL1BTK
Hydrochloric Acid SCHEMBL3039663 0.88 OPRM1 (0.32) OPRM1OPRL1
SCHEMBL13137140 0.88 BMPR1B (0.37) BACE1KCNH2TGFBR1BMPR1BBMPR1A
SCHEMBL13137219 0.87 MAP4K1 (0.35) BACE1KCNH2TGFBR1BMPR1BBMPR1A
SCHEMBL3046785 0.87 PABPC1 (0.41) BACE1BCHEACHEQPCTQPCTL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100222345-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION 2010-09-02 — — US claimed
US-20100222345-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION 2010-09-02 — — US disclosed
US-20100222345-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION 2010-09-02 — — US disclosed
US-20100222345-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION 2010-09-02 — — US disclosed
EP-2049481-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS SmithKline Beecham Corporation (US) 2009-04-22 — — EP disclosed
WO-2008021851-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2008-02-21 — — WO disclosed
WO-2008021851-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2008-02-21 — — WO 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-20100222345-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS FOR OPIOID RECEPTORS OPRL1, OPRM1, OPRK1 BACE1 2970/4885KCNH2 909/4885TGFBR1 832/4885

“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.