Sugi Predict

Sugi Predict / Compounds / SCHEMBL18257587

SCHEMBL18257587

SCHEMBL18257587

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O

nearest known ligand 0.65

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ KLKB1 P03952 9/20 0.65
▸ ITGB3 P05106 1/20 0.61
▸ ITGB1 P05556 1/20 0.61
▸ ITGAV P06756 1/20 0.61
▸ ITGA5 P08648 1/20 0.61
▸ ITGB5 P18084 1/20 0.61
▸ KRAS P01116 5/20 0.61
▸ CD274 Q9NZQ7 2/20 0.59
▸ PLAU P00749 1/20 0.56
▸ PDCD1 Q15116 1/20 0.55
▸ ELANE P08246 1/20 0.55

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
SCHEMBL17815034 0.93 CTSG (0.60) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL16128392 0.93 CTSG (0.60) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL17814956 0.93 CTSG (0.60) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL17814954 0.93 CTSG (0.60) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL17815278 0.93 CTSG (0.60) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL17815046 0.93 CTSG (0.60) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL17814971 0.93 CTSG (0.60) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL17815100 0.93 CTSG (0.60) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL16128520 0.93 CTSG (0.60) KLKB1ITGB3ITGB1ITGAVITGA5
SCHEMBL21553607 0.90 CTSG (0.58) KLKB1ITGB3ITGB1ITGAVITGA5

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-20160340391-A1 Macrocyclic Inhibitors of the PD-1/PD-L1 and CD80(B7-1)/PD-L1 Protein/Protein Interactions BRISTOL MYERS SQUIBB CO (US) 2016-11-24 — — 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-20160340391-A1 Macrocyclic Inhibitors of the PD-1/PD-L1 and CD80(B7-1)/PD-L1 Protein/Protein Interactions CD274, PDCD1, PDCD1LG2 KLKB1 2417/4885ITGB3 3066/4885ITGB1 1465/4885

“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.