Sugi Predict

Sugi Predict / Compounds / SCHEMBL25458233

SCHEMBL25458233

SCHEMBL25458233

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)OOC)NC(=O)[C@H](CCOC)NC(=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](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

nearest known ligand 0.56

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ KLKB1 P03952 11/20 0.56
▸ EPHA2 P29317 2/20 0.52
▸ F12 P00748 3/20 0.49
▸ ACE P12821 1/20 0.48
▸ ACE2 Q9BYF1 1/20 0.48
▸ NECTIN4 Q96NY8 2/20 0.48

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
SCHEMBL25456838 0.98 KLKB1 (0.56) KLKB1EPHA2F12ACEACE2
SCHEMBL25455178 0.97 KLKB1 (0.60) KLKB1EPHA2F12ACEACE2
SCHEMBL25456175 0.96 EPHA2 (0.56) KLKB1EPHA2NECTIN4
SCHEMBL25456083 0.95 KLKB1 (0.60) KLKB1EPHA2F12ACEACE2
SCHEMBL25455156 0.94 KLKB1 (0.60) KLKB1EPHA2ACEACE2NECTIN4
SCHEMBL25455276 0.93 KLKB1 (0.59) KLKB1EPHA2ACEACE2NECTIN4
SCHEMBL25455187 0.92 KLKB1 (0.59) KLKB1EPHA2NECTIN4
SCHEMBL25458736 0.92 KLKB1 (0.52) KLKB1EPHA2NECTIN4
SCHEMBL25455688 0.92 KLKB1 (0.58) KLKB1EPHA2NECTIN4
SCHEMBL25459768 0.92 KLKB1 (0.53) KLKB1EPHA2F12ACEACE2

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 1100/4885EPHA2 579/4885F12 1629/4885

“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.