SCHEMBL21769766

SCHEMBL21769766

CCOC(=O)c1cc(Br)cnc1CC#N

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ OPRK1 P41145 4/20 0.44
▸ DPP4 P27487 2/20 0.41
▸ KDM4E B2RXH2 6/20 0.41
▸ HSD17B10 Q99714 3/20 0.41
▸ POLB P06746 2/20 0.41
▸ TSHR P16473 1/20 0.41
▸ NPSR1 Q6W5P4 1/20 0.41
▸ MEN1 O00255 1/20 0.40
▸ NPC1 O15118 1/20 0.40
▸ RAB9A P51151 1/20 0.40
▸ KMT2A Q03164 1/20 0.40
▸ ALDH1A1 P00352 4/20 0.40
▸ MAPT P10636 1/20 0.40
▸ NMT1 P30419 1/20 0.40
▸ GAA P10253 1/20 0.40
▸ L3MBTL1 Q9Y468 1/20 0.40
▸ SMN1; SMN2 Q16637 1/20 0.40
▸ HTT P42858 1/20 0.39
▸ RECQL P46063 1/20 0.39
▸ HSP90AA1 P07900 1/20 0.39

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
SCHEMBL18398582 0.84 OPRK1 (0.48) OPRK1DPP4HSD17B10POLBTSHR
SCHEMBL15527865 0.84 OPRK1 (0.48) OPRK1DPP4HSD17B10POLBTSHR
SCHEMBL21512801 0.82 OPRK1 (0.46) OPRK1DPP4HSD17B10POLBTSHR
SCHEMBL31362502 0.81 OPRK1 (0.37) OPRK1KDM4ETSHRALDH1A1GAA
SCHEMBL31390860 0.78 OPRK1 (0.44) OPRK1DPP4HSD17B10POLBTSHR
SCHEMBL31390961 0.78 OPRK1 (0.44) OPRK1DPP4HSD17B10POLBTSHR
SCHEMBL15527494 0.78 OPRK1 (0.50) OPRK1HSD17B10POLBTSHRNPSR1
SCHEMBL5864153 0.78 OPRK1 (0.50) OPRK1KDM4EHSD17B10POLBTSHR
SCHEMBL10668140 0.77 OPRK1 (0.49) OPRK1HSD17B10POLBTSHRNPSR1
SCHEMBL5863951 0.76 MAPKAPK2 (0.40) DPP4KDM4EHSD17B10NPSR1ALDH1A1

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
CN-110325526-B Isoquinoline and naphthyridine compounds 伊莱利利公司 2021-11-19 — — CN disclosed
US-11117891-B2 Isoquinolin and naphthydrin compounds ELI LILLY AND COMPANY (US) 2021-09-14 — — US disclosed
US-11117891-B2 Isoquinolin and naphthydrin compounds ELI LILLY AND COMPANY (US) 2021-09-14 — — US disclosed
EP-3589625-B1 ISOQUINOLIN AND NAPHTHYDRIN COMPOUNDS LILLY CO ELI (US) 2021-04-14 — — EP disclosed
EP-3589625-B1 ISOQUINOLIN AND NAPHTHYDRIN COMPOUNDS LILLY CO ELI (US) 2021-04-14 — — EP disclosed
US-20200062751-A1 ISOQUINOLIN AND NAPHTHYDRIN COMPOUNDS ELI LILLY AND COMPANY 2020-02-27 — — US disclosed
US-20200062751-A1 ISOQUINOLIN AND NAPHTHYDRIN COMPOUNDS ELI LILLY AND COMPANY 2020-02-27 — — US disclosed
WO-2018160406-A1 ISOQUINOLIN AND NAPHTHYDRIN COMPOUNDS ELI LILLY AND COMPANY (US) 2018-09-07 — — 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 (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-11117891-B2 Isoquinolin and naphthydrin compounds SLC10A1, NQO1, SNX2 OPRK1 2155/4885DPP4 2424/4885KDM4E 2787/4885
US-20200062751-A1 ISOQUINOLIN AND NAPHTHYDRIN COMPOUNDS SLC10A1, NQO1, NPC1 OPRK1 2006/4885DPP4 2462/4885KDM4E 2607/4885

“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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