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Sugi Predict / Compounds / SCHEMBL25458754

SCHEMBL25458754

SCHEMBL25458754

C=NOCCCCCCOc1cc2cc(c1)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN=O)C(=O)N[C@H](C(N)=O)CSC2

nearest known ligand 0.53

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ KRAS P01116 4/20 0.53
▸ KLKB1 P03952 5/20 0.53
▸ EPHA2 P29317 3/20 0.53
▸ NECTIN4 Q96NY8 6/20 0.52
▸ KLK5 Q9Y337 2/20 0.51
▸ ST14 Q9Y5Y6 2/20 0.51
▸ F10 P00742 1/20 0.51
▸ F11 P03951 1/20 0.51
▸ KLK1 P06870 1/20 0.51
▸ KLK2 P20151 1/20 0.51
▸ KLK14 Q9P0G3 1/20 0.51
▸ KLK13 Q9UKR3 1/20 0.51
▸ F12 P00748 2/20 0.50

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
SCHEMBL25455662 0.87 KLKB1 (0.53) KRASKLKB1KLK5ST14F10
SCHEMBL25457109 0.77 KLKB1 (0.57) KLKB1EPHA2NECTIN4
SCHEMBL25455210 0.77 KLKB1 (0.57) KLKB1EPHA2NECTIN4
SCHEMBL30787047 0.76 F12 (0.63) F12
SCHEMBL25458696 0.76 KLHL20 (0.50) KRASKLKB1KLK5F11F12
SCHEMBL25455156 0.75 KLKB1 (0.60) KLKB1EPHA2NECTIN4
SCHEMBL30787052 0.74 MC4R (0.59) F12
SCHEMBL29615208 0.74 MC4R (0.57) F12
SCHEMBL29615154 0.74 MC4R (0.57) F12
SCHEMBL25455596 0.74 KLKB1 (0.64) KLKB1EPHA2

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 KRAS 4133/4885KLKB1 1100/4885EPHA2 579/4885

“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.