SCHEMBL21326079

SCHEMBL21326079

CN(C)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2

nearest known ligand 0.69

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ NR1H2 P55055 2/20 0.69
▸ ESR2 Q92731 2/20 0.63
▸ MAPK1 P28482 1/20 0.46
▸ HDAC1 Q13547 1/20 0.45
▸ DDB1 Q16531 1/20 0.44
▸ CRBN Q96SW2 1/20 0.44
▸ ABHD6 Q9BV23 3/20 0.44
▸ NPC1 O15118 1/20 0.43
▸ RAB9A P51151 1/20 0.43
▸ IGF1R P08069 1/20 0.42
▸ MAPT P10636 2/20 0.42
▸ MMP13 P45452 1/20 0.41
▸ BCL2 P10415 1/20 0.41
▸ ESR1 P03372 1/20 0.41
▸ KMT2A Q03164 1/20 0.41
▸ NAMPT P43490 1/20 0.40

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
SCHEMBL29586905 1.00 NR1H2 (0.69) NR1H2ESR2MAPK1HDAC1DDB1
SCHEMBL21326100 0.95 ESR2 (0.70) NR1H2ESR2MAPK1HDAC1DDB1
SCHEMBL29587366 0.95 ESR2 (0.70) NR1H2ESR2MAPK1HDAC1DDB1
SCHEMBL38653719 0.89 ESR2 (0.54) NR1H2ESR2MAPK1HDAC1DDB1
SCHEMBL23253904 0.89 ESR2 (0.54) NR1H2ESR2MAPK1HDAC1DDB1
SCHEMBL31335550 0.85 NR1H2 (0.60) NR1H2ESR2MAPK1HDAC1DDB1
SCHEMBL17813389 0.84 ESR2 (0.69) NR1H2ESR2MAPK1HDAC1DDB1
SCHEMBL12252190 0.83 NR1H2 (0.74) NR1H2ESR2MAPK1HDAC1DDB1
SCHEMBL545619 0.83 ESR2 (0.90) NR1H2ESR2MAPK1HDAC1DDB1
SCHEMBL29372093 0.83 ESR2 (0.90) NR1H2ESR2MAPK1HDAC1DDB1

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-109863145-B Novel tetrahydroisoquinoline and tetrahydronaphthyridine compounds for the treatment and prevention of hepatitis b virus infection 豪夫迈·罗氏有限公司 2022-04-12 — — CN disclosed
US-11124495-B2 Tetrahydroisoquinolines and terahydronaphthyridines for the treatment of hepatitis B virus infection HOFFMANN-LA ROCHE, INC. (US) 2021-09-21 — — US disclosed
US-11124495-B2 Tetrahydroisoquinolines and terahydronaphthyridines for the treatment of hepatitis B virus infection HOFFMANN-LA ROCHE, INC. (US) 2021-09-21 — — US disclosed
EP-3535256-B1 NOVEL TETRAHYDROISOQUINOLINES AND TERAHYDRONAPHTHYRIDINES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION HOFFMANN LA ROCHE (CH) 2020-12-02 — — EP disclosed
EP-3535256-B1 NOVEL TETRAHYDROISOQUINOLINES AND TERAHYDRONAPHTHYRIDINES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION HOFFMANN LA ROCHE (CH) 2020-12-02 — — EP disclosed
US-20190276433-A1 NOVEL TETRAHYDROISOQUINOLINES AND TERAHYDRONAPHTHYRIDINES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION HOFFMANN-LA ROCHE INC. (US) 2019-09-12 — — US disclosed
US-20190276433-A1 NOVEL TETRAHYDROISOQUINOLINES AND TERAHYDRONAPHTHYRIDINES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION HOFFMANN-LA ROCHE INC. (US) 2019-09-12 — — US disclosed
EP-3535256-A1 NOVEL TETRAHYDROISOQUINOLINES AND TERAHYDRONAPHTHYRIDINES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION F. Hoffmann-La Roche AG (CH) 2019-09-11 — — EP 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-11124495-B2 Tetrahydroisoquinolines and terahydronaphthyridines for the treatment of hepatitis B virus infection HCCS, HAVCR2, ZC3HAV1 NR1H2 34/4885ESR2 1515/4885MAPK1 3709/4885
US-20190276433-A1 NOVEL TETRAHYDROISOQUINOLINES AND TERAHYDRONAPHTHYRIDINES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION HAVCR2, HCCS, RECQL NR1H2 41/4885ESR2 1543/4885MAPK1 3449/4885

“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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