Sugi Predict

Sugi Predict / Compounds / SCHEMBL16128596

SCHEMBL16128596

SCHEMBL16128596

CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C

nearest known ligand 0.68

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CD274 Q9NZQ7 9/20 0.68
▸ PDCD1 Q15116 7/20 0.66
▸ KLKB1 P03952 5/20 0.49
▸ CIB1 Q99828 4/20 0.49
▸ EPHA2 P29317 1/20 0.46
▸ PCSK9 Q8NBP7 1/20 0.45

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
SCHEMBL19340955 0.98 CD274 (0.70) CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL16128657 0.98 CD274 (0.66) CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL19340950 0.98 CD274 (0.70) CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL16140549 0.98 CD274 (0.71) CD274PDCD1KLKB1CIB1PCSK9
SCHEMBL17810437 0.97 CD274 (0.67) CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL19340959 0.97 CD274 (0.69) CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL19340969 0.97 CD274 (0.68) CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL19340963 0.97 CD274 (0.68) CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL19819486 0.97 CD274 (0.66) CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL18254820 0.97 CD274 (0.71) CD274PDCD1KLKB1CIB1EPHA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170369530-A1 MACROCYCLIC INHIBITORS OF THE PD-1/PD-L1 AND CD80(B7-1)/PD-L1 PROTEIN/PROTEIN INTERACTIONS BRISTOL MYERS SQUIBB CO (US) 2017-12-28 — — US disclosed
US-9850283-B2 Macrocyclic inhibitors of the PD-1/PD-L1 and CD80(B7-1)/PD-L1 protein/protein interactions BRISTOL-MYERS SQUIBB COMPANY (US) 2017-12-26 — — US disclosed
US-9850283-B2 Macrocyclic inhibitors of the PD-1/PD-L1 and CD80(B7-1)/PD-L1 protein/protein interactions BRISTOL-MYERS SQUIBB COMPANY (US) 2017-12-26 — — US disclosed
US-20160158349-A1 MACROCYCLIC INHIBITORS OF THE PD-1/PD-L1 AND CD80(B7-1)/PD-L1 PROTEIN/PROTEIN INTERACTIONS BRISTOL MYERS SQUIBB CO (US) 2016-06-09 — — US disclosed
US-20160158349-A1 MACROCYCLIC INHIBITORS OF THE PD-1/PD-L1 AND CD80(B7-1)/PD-L1 PROTEIN/PROTEIN INTERACTIONS BRISTOL MYERS SQUIBB CO (US) 2016-06-09 — — US disclosed
WO-2014151634-A1 MACROCYCLIC INHIBITORS OF THE PD-1/PD-L1 AND CD80(B7-1)/PD-L1 PROTEIN/PROTEIN INTERACTIONS BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-25 — — WO 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 (2 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-20170369530-A1 MACROCYCLIC INHIBITORS OF THE PD-1/PD-L1 AND CD80(B7-1)/PD-L1 PROTEIN/PROTEIN INTERACTIONS CD274, PDCD1, PDCD1LG2 CD274 1/4885PDCD1 2/4885KLKB1 2417/4885
US-20160158349-A1 MACROCYCLIC INHIBITORS OF THE PD-1/PD-L1 AND CD80(B7-1)/PD-L1 PROTEIN/PROTEIN INTERACTIONS CD274, PDCD1, PDCD1LG2 CD274 1/4885PDCD1 2/4885KLKB1 2417/4885

“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.