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Sugi Predict / Compounds / SCHEMBL23905422

SCHEMBL23905422

SCHEMBL23905422

COc1cc(C(=O)O)ccc1Oc1nc(C2CCOCC2)c(-c2ccnc(C)c2)c2cc3cn[nH]c3cc12

nearest known ligand 0.36

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ TLR9 Q9NR96 2/20 0.35
▸ TLR8 Q9NR97 2/20 0.35
▸ TLR7 Q9NYK1 2/20 0.35
▸ LRRK2 Q5S007 2/20 0.34
▸ ROCK2 O75116 1/20 0.34
▸ ROCK1 Q13464 1/20 0.34
▸ PDE4D Q08499 3/20 0.34
▸ PDE4A P27815 1/20 0.34
▸ PDE4B Q07343 1/20 0.34
▸ PDE4C Q08493 1/20 0.34
▸ CASP3 P42574 1/20 0.33
▸ CDK9 P50750 1/20 0.33
▸ CASP7 P55210 1/20 0.33
▸ MAP4K1 Q92918 1/20 0.33
▸ MAPK1 P28482 1/20 0.33
▸ SRC P12931 1/20 0.32
▸ SYK P43405 1/20 0.32
▸ GSK3A P49840 1/20 0.32
▸ MAPK14 Q16539 1/20 0.32

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
SCHEMBL23884790 0.91 TLR9 (0.35) TLR9TLR8TLR7LRRK2ROCK2
SCHEMBL30251662 0.91 TLR9 (0.35) TLR9TLR8TLR7LRRK2ROCK2
SCHEMBL23905409 0.90 PDE10A (0.38) TLR9TLR8TLR7LRRK2ROCK1
SCHEMBL25474926 0.88 ACACB (0.35) LRRK2PDE4DPDE4APDE4BPDE4C
SCHEMBL23906087 0.88 LRRK2 (0.35) LRRK2PDE4DPDE4APDE4BPDE4C
SCHEMBL23905411 0.87 TOP2A (0.35) TLR9TLR8TLR7LRRK2ROCK1
SCHEMBL23905412 0.87 GCK (0.37) TLR9TLR8TLR7LRRK2MAPK1
SCHEMBL23905417 0.86 TOP2A (0.34) TLR9TLR8TLR7LRRK2ROCK1
SCHEMBL23884647 0.86 ROCK1 (0.35) TLR9TLR8TLR7ROCK1MAPK1
SCHEMBL30450600 0.86 ROCK1 (0.35) TLR9TLR8TLR7ROCK1MAPK1

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
US-20230159521-A1 1H-PYRAZOLO[4,3-G]ISOQUINOLINE AND 1H-PYRAZOLO[4,3-G]QUINOLINE DERIVATIVES AS ALPHA-1-ANTITRYPSIN MODULATORS FOR TREATING ALPHA-1-ANTITRYPSIN DEFICIENCY (AATD) VERTEX PHARMACEUTICALS INCORPORATED 2023-05-25 — — US disclosed
US-20230159521-A1 1H-PYRAZOLO[4,3-G]ISOQUINOLINE AND 1H-PYRAZOLO[4,3-G]QUINOLINE DERIVATIVES AS ALPHA-1-ANTITRYPSIN MODULATORS FOR TREATING ALPHA-1-ANTITRYPSIN DEFICIENCY (AATD) VERTEX PHARMACEUTICALS INCORPORATED 2023-05-25 — — US disclosed
WO-2021203025-A1 1 H-PYRAZOLO[4,3-G]ISOQUINOLINE AND 1 H-PYRAZOLO[4,3-G]QUINOLINE DERIVATIVES AS ALPHA-1 -ANTITRYPSIN MODULATORS FOR TREATING ALPHA-1 -ANTITRYPSIN DEFICIENCY (AATD) VERTEX PHARMACEUTICALS INCORPORATED (US) 2021-10-07 — — 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 (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-20230159521-A1 1H-PYRAZOLO[4,3-G]ISOQUINOLINE AND 1H-PYRAZOLO[4,3-G]QUINOLINE DERIVATIVES AS ALPHA-1-ANTITRYPSIN MODULATORS FOR TREATING ALPHA-1-ANTITRYPSIN DEFICIENCY (AATD) SERPINA2, SERPINE1, SERPINA3 TLR9 4866/4885TLR8 4773/4885TLR7 4748/4885

“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.