Sugi Predict

Sugi Predict / Compounds / SCHEMBL25458170

SCHEMBL25458170

SCHEMBL25458170

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

nearest known ligand 0.52

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ KLKB1 P03952 11/20 0.52
▸ PLAU P00749 4/20 0.46
▸ GABBR2 O75899 1/20 0.44
▸ GABBR1 Q9UBS5 1/20 0.44
▸ ELANE P08246 3/20 0.43
▸ ACE P12821 1/20 0.43
▸ ACE2 Q9BYF1 1/20 0.43

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
SCHEMBL25455173 0.95 KLKB1 (0.56) KLKB1PLAUGABBR2GABBR1ELANE
SCHEMBL25456172 0.94 KLKB1 (0.53) KLKB1PLAUELANE
SCHEMBL25458204 0.93 KLKB1 (0.48) KLKB1PLAUELANE
SCHEMBL25459306 0.91 KLKB1 (0.56) KLKB1PLAUGABBR2GABBR1ELANE
SCHEMBL25456838 0.91 KLKB1 (0.56) KLKB1ACEACE2
SCHEMBL25456913 0.91 KLKB1 (0.51) KLKB1PLAUGABBR2GABBR1ELANE
SCHEMBL25458506 0.89 KLKB1 (0.52) KLKB1PLAUELANE
SCHEMBL25455267 0.89 KLKB1 (0.61) KLKB1PLAUGABBR2GABBR1ELANE
SCHEMBL25455920 0.89 KLKB1 (0.61) KLKB1PLAUGABBR2GABBR1ELANE
SCHEMBL25455672 0.89 KLKB1 (0.57) KLKB1PLAUELANE

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 1100/4885PLAU 793/4885GABBR2 1448/4885

“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.