Sugi Predict

Sugi Predict / Compounds / SCHEMBL25455920

SCHEMBL25455920

SCHEMBL25455920

CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](CO)C(=O)N2)CSC[C@@H](C(N)=O)NC1=O

nearest known ligand 0.61

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ KLKB1 P03952 12/20 0.61
▸ GABBR2 O75899 1/20 0.56
▸ GABBR1 Q9UBS5 1/20 0.56
▸ ELANE P08246 4/20 0.55
▸ PLAU P00749 2/20 0.54
▸ F10 P00742 1/20 0.52
▸ F11 P03951 1/20 0.52
▸ KLK1 P06870 1/20 0.52
▸ KLK2 P20151 1/20 0.52
▸ KLK14 Q9P0G3 1/20 0.52
▸ KLK13 Q9UKR3 1/20 0.52
▸ KLK5 Q9Y337 1/20 0.52
▸ ST14 Q9Y5Y6 1/20 0.52
▸ ACE2 Q9BYF1 1/20 0.51

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
SCHEMBL25455267 1.00 KLKB1 (0.61) KLKB1GABBR2GABBR1ELANEPLAU
SCHEMBL25457386 0.96 KLKB1 (0.56) KLKB1GABBR2GABBR1ELANEPLAU
SCHEMBL25459306 0.96 KLKB1 (0.56) KLKB1GABBR2GABBR1ELANEPLAU
SCHEMBL25455173 0.94 KLKB1 (0.56) KLKB1GABBR2GABBR1ELANEPLAU
SCHEMBL25455250 0.93 KLKB1 (0.61) KLKB1ELANEPLAU
SCHEMBL25455276 0.90 KLKB1 (0.59) KLKB1GABBR2GABBR1ACE2
SCHEMBL25457253 0.89 KLKB1 (0.56) KLKB1ELANEPLAU
SCHEMBL25458170 0.89 KLKB1 (0.52) KLKB1GABBR2GABBR1ELANEPLAU
SCHEMBL25455174 0.89 KLKB1 (0.52) KLKB1ELANEPLAU
SCHEMBL25456913 0.89 KLKB1 (0.51) KLKB1GABBR2GABBR1ELANEPLAU

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230145835-A1 Modulators of Alpha-4-beta-7 Integrin and MAdCAM QUANTUM INTELLIGENCE CORP. (KR) 2023-05-11 — — 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 (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-20230145835-A1 Modulators of Alpha-4-beta-7 Integrin and MAdCAM ITGB7, ITGAM, ITGA4 KLKB1 1100/4885GABBR2 1448/4885GABBR1 1513/4885

“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.