Sugi Predict

Sugi Predict / Compounds / SCHEMBL23906108

SCHEMBL23906108

SCHEMBL23906108

CC(C)c1nc(O[C@H]2C[C@H](OCC(=O)O)C2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1

nearest known ligand 0.33

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ CTNNB1 P35222 1/20 0.33
▸ WNT3A P56704 1/20 0.33
▸ ROCK1 Q13464 5/20 0.33
▸ RPS6KB1 P23443 3/20 0.33
▸ RPS6KA1 Q15418 3/20 0.33
▸ GRK2 P25098 1/20 0.33
▸ GRK5 P34947 1/20 0.33
▸ GCGR P47871 2/20 0.33
▸ STK17B O94768 1/20 0.33
▸ MAP3K8 P41279 1/20 0.33
▸ STK17A Q9UEE5 1/20 0.33
▸ MAPK1 P28482 1/20 0.33
▸ MKNK1 Q9BUB5 2/20 0.32
▸ CYP3A4 P08684 1/20 0.31
▸ CYP2D6 P10635 1/20 0.31
▸ CYP2C9 P11712 1/20 0.31
▸ TGFBR1 P36897 1/20 0.31
▸ GRM5 P41594 1/20 0.31
▸ GRM1 Q13255 1/20 0.31

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
SCHEMBL23906107 1.00 CTNNB1 (0.33) CTNNB1WNT3AROCK1RPS6KB1RPS6KA1
SCHEMBL23884510 0.88 MAPK1 (0.34) CTNNB1WNT3AROCK1RPS6KB1RPS6KA1
SCHEMBL30251968 0.88 MAPK1 (0.34) CTNNB1WNT3AROCK1RPS6KB1RPS6KA1
SCHEMBL23905473 0.88 MAPK1 (0.34) CTNNB1WNT3AROCK1RPS6KB1RPS6KA1
SCHEMBL23906298 0.88 MAPK1 (0.33) CTNNB1WNT3AROCK1RPS6KB1RPS6KA1
SCHEMBL23906103 0.84 DGAT1 (0.39) CTNNB1WNT3AROCK1RPS6KB1RPS6KA1
SCHEMBL23884660 0.83 MAPK1 (0.35) ROCK1RPS6KB1RPS6KA1GRK2GRK5
SCHEMBL23906055 0.83 MAPK1 (0.35) ROCK1RPS6KB1RPS6KA1GRK2GRK5
SCHEMBL30252034 0.83 MAPK1 (0.35) ROCK1RPS6KB1RPS6KA1GRK2GRK5
SCHEMBL25474971 0.83 ROCK1 (0.36) CTNNB1WNT3AROCK1RPS6KB1RPS6KA1

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 CTNNB1 1365/4885WNT3A 2853/4885ROCK1 1434/4885

“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.