Sugi Predict

Sugi Predict / Compounds / SCHEMBL12049080

SCHEMBL12049080

SCHEMBL12049080

CC(C)(C)N1CCc2ccc(C(F)(F)F)cc21

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NOTUM Q6P988 1/20 0.48
▸ CNR2 P34972 1/20 0.46
▸ XIAP P98170 1/20 0.43
▸ BIRC2 Q13490 1/20 0.43
▸ HTR2A P28223 6/20 0.41
▸ HTR2C P28335 6/20 0.41
▸ HTR2B P41595 5/20 0.40
▸ ALDH1A1 P00352 4/20 0.38
▸ LMNA P02545 3/20 0.38
▸ MAPT P10636 3/20 0.38
▸ MAPK1 P28482 3/20 0.38
▸ FPR2 P25090 2/20 0.38
▸ TP53 P04637 2/20 0.38
▸ CYP3A4 P08684 2/20 0.38
▸ SMN1; SMN2 Q16637 2/20 0.38
▸ NPC1 O15118 1/20 0.38
▸ MLNR O43193 1/20 0.38
▸ USP1 O94782 1/20 0.38
▸ ESR1 P03372 1/20 0.38
▸ CYP1A2 P05177 1/20 0.38

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
SCHEMBL11988645 0.90 NOTUM (0.42) NOTUMCNR2XIAPBIRC2HTR2A
SCHEMBL13112854 0.86 NLRP3 (0.36) NOTUMCNR2ALDH1A1MAPTTP53
SCHEMBL2625800 0.81 NOTUM (0.49) NOTUMCNR2XIAPBIRC2HTR2A
SCHEMBL14726045 0.81 ROCK1 (0.46) NOTUMXIAPHTR2CHTR2BALDH1A1
SCHEMBL14726029 0.79 ALDH1A1 (0.46) NOTUMXIAPBIRC2HTR2AHTR2C
SCHEMBL28274954 0.79 CNR2 (0.48) NOTUMCNR2XIAPBIRC2HTR2A
SCHEMBL12905311 0.78 NOTUM (0.47) NOTUMCNR2XIAPBIRC2HTR2A
SCHEMBL5793931 0.77 NR1H2 (0.41) HTR2AHTR2CHTR2BALDH1A1LMNA
SCHEMBL11040433 0.77 NOTUM (0.46) NOTUMCNR2XIAPBIRC2HTR2A
SCHEMBL15893966 0.77 CNR2 (0.47) NOTUMCNR2XIAPBIRC2HTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8071771-B2 Bicyclic spirohydantoin CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2011-12-06 — — US disclosed
US-8071772-B2 Spirolactam bicyclic CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2011-12-06 — — US disclosed
US-8071772-B2 Spirolactam bicyclic CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2011-12-06 — — US disclosed
US-8071771-B2 Bicyclic spirohydantoin CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2011-12-06 — — US disclosed
US-20090325991-A1 Spirolactam Bicyclic CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-12-31 — — US disclosed
US-20090325991-A1 Spirolactam Bicyclic CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-12-31 — — US disclosed
US-20090176757-A1 Bicyclic Spirohydantoin CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-07-09 — — US disclosed
US-20090176757-A1 Bicyclic Spirohydantoin CGRP Receptor Antagonists MERCK SHARP & DOHME LLC 2009-07-09 — — 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-20090325991-A1 Spirolactam Bicyclic CGRP Receptor Antagonists BDKRB1, CALCRL, BDKRB2 NOTUM 3731/4885CNR2 98/4885XIAP 2385/4885
US-20090176757-A1 Bicyclic Spirohydantoin CGRP Receptor Antagonists BDKRB1, BDKRB2, CALCRL NOTUM 3588/4885CNR2 31/4885XIAP 2222/4885

“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.