SCHEMBL21089813

SCHEMBL21089813

CC(C)(C)OC(=O)NCCCOc1cccc(Cn2cc(I)cn2)c1

nearest known ligand 0.60

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ SCD O00767 1/20 0.44
▸ CA12 O43570 1/20 0.44
▸ CA1 P00915 1/20 0.44
▸ CA2 P00918 1/20 0.44
▸ CA9 Q16790 1/20 0.44
▸ HRH2 P25021 1/20 0.44
▸ HRH3 Q9Y5N1 1/20 0.44
▸ EGFR P00533 2/20 0.43
▸ ITK Q08881 2/20 0.43
▸ ALDH1A1 P00352 1/20 0.42

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
SCHEMBL13738713 0.89 HPGD (0.46) SCDCA12CA1CA2CA9
SCHEMBL21049915 0.85 SCD (0.42) SCDCA12CA1CA2CA9
SCHEMBL15036786 0.79 CA1 (0.56) CA12CA1CA2CA9EGFR
SCHEMBL21089840 0.78 CA12 (0.55) CA12CA1CA2CA9EGFR
SCHEMBL14771916 0.78 KDM4E (0.56) CA12CA1CA2CA9EGFR
SCHEMBL31627058 0.77 TDP1 (0.44) CA12CA1CA2CA9ALDH1A1
SCHEMBL18551719 0.76 CA12 (0.53) CA12CA1CA2CA9EGFR
SCHEMBL29800785 0.76 TDP1 (0.47) CA12CA1CA2CA9ALDH1A1
SCHEMBL3980344 0.75 CA12 (0.52) CA12CA1CA2CA9EGFR
SCHEMBL17974300 0.75 CA12 (0.54) CA12CA1CA2CA9EGFR

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
CN-109689661-B Macrocyclic inhibitors of myeloperoxidase 百时美施贵宝公司 2021-10-15 — — CN disclosed
US-10577383-B2 Macrocyclic inhibitors of myeloperoxidase BRISTOL-MYERS SQUIBB COMPANY (US) 2020-03-03 — — US disclosed
US-20190177340-A1 MACROCYCLIC INHIBITORS OF MYELOPEROXIDASE BRISTOL MYERS SQUIBB CO (US) 2019-06-13 — — 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-20190177340-A1 MACROCYCLIC INHIBITORS OF MYELOPEROXIDASE EPX, MPO, SERPINB1 SCD 1162/4885CA12 3140/4885CA1 2716/4885
US-10577383-B2 Macrocyclic inhibitors of myeloperoxidase EPX, MPO, SERPINB1 SCD 1162/4885CA12 3140/4885CA1 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.

Send feedback