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SCHEMBL16128396

SCHEMBL16128396

CCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N2C[C@H](N)C[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C

nearest known ligand 0.62

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CD274 Q9NZQ7 9/20 0.62
▸ PDCD1 Q15116 7/20 0.62
▸ CIB1 Q99828 5/20 0.56
▸ ROR1 Q01973 1/20 0.50
▸ KLKB1 P03952 3/20 0.49
▸ NNMT P40261 2/20 0.47

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
SCHEMBL16128535 0.99 CD274 (0.61) CD274PDCD1CIB1ROR1KLKB1
SCHEMBL16128540 0.99 CD274 (0.61) CD274PDCD1CIB1ROR1KLKB1
SCHEMBL19749506 0.99 CD274 (0.61) CD274PDCD1CIB1ROR1KLKB1
SCHEMBL19819467 0.99 CD274 (0.61) CD274PDCD1CIB1ROR1KLKB1
SCHEMBL19819520 0.98 CD274 (0.60) CD274PDCD1CIB1ROR1KLKB1
SCHEMBL21553713 0.97 CD274 (0.64) CD274PDCD1CIB1ROR1KLKB1
SCHEMBL19749467 0.96 CD274 (0.60) CD274PDCD1CIB1ROR1KLKB1
SCHEMBL16128793 0.96 CD274 (0.60) CD274PDCD1CIB1ROR1KLKB1
SCHEMBL21553654 0.96 CD274 (0.64) CD274PDCD1CIB1ROR1KLKB1
SCHEMBL16128552 0.95 CD274 (0.61) CD274PDCD1CIB1ROR1KLKB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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
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-20160340391-A1 Macrocyclic Inhibitors of the PD-1/PD-L1 and CD80(B7-1)/PD-L1 Protein/Protein Interactions CD274, PDCD1, PDCD1LG2 CD274 1/4885PDCD1 2/4885CIB1 1473/4885
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 2/4885CIB1 1473/4885

“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.