Sugi Predict

Sugi Predict / Compounds / SCHEMBL7557016

SCHEMBL7557016

SCHEMBL7557016

CN1C(=N)N[C@](C)(c2cccc(C#N)c2)[C@@H](c2cccc(C#N)c2)C1=O

nearest known ligand 0.39

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ BACE1 P56817 5/20 0.39
▸ ABCC9 O60706 3/20 0.36
▸ ABCC8 Q09428 3/20 0.36
▸ KCNJ11 Q14654 3/20 0.36
▸ KCNJ8 Q15842 3/20 0.36
▸ DRD3 P35462 5/20 0.36
▸ DRD2 P14416 4/20 0.36
▸ BACE2 Q9Y5Z0 2/20 0.35
▸ PGR P06401 1/20 0.35
▸ NSD2 O96028 1/20 0.34
▸ ALDH1A1 P00352 1/20 0.34
▸ CYP2D6 P10635 1/20 0.33
▸ TSHR P16473 1/20 0.33
▸ NFKB1 P19838 1/20 0.33
▸ CASP1 P29466 1/20 0.33
▸ CTSD P07339 1/20 0.33
▸ NPSR1 Q6W5P4 1/20 0.33

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
SCHEMBL13054247 1.00 BACE1 (0.39) BACE1ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL7589525 0.95 BACE1 (0.36) BACE1ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL7581087 0.95 BACE1 (0.36) BACE1ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL13054721 0.92 BACE1 (0.39) BACE1BACE2PGRNSD2ALDH1A1
SCHEMBL7574530 0.92 BACE1 (0.39) BACE1BACE2PGRNSD2ALDH1A1
SCHEMBL13055205 0.90 BACE1 (0.36) BACE1BACE2PGRNSD2ALDH1A1
SCHEMBL8202597 0.90 BACE1 (0.36) BACE1BACE2PGRNSD2ALDH1A1
SCHEMBL8213693 0.90 BACE1 (0.38) BACE1BACE2PGRNSD2ALDH1A1
SCHEMBL7557608 0.90 BACE1 (0.38) BACE1BACE2PGRNSD2ALDH1A1
SCHEMBL7577005 0.90 BACE1 (0.36) BACE1BACE2PGRNSD2ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8829036-B2 Heterocyclic aspartyl protease inhibitors MERCK SHARP & DOHME CORP. (US) 2014-09-09 — — US disclosed
US-20120276118-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS PHARMACOPEIA INC. (US) 2012-11-01 — — US disclosed
US-20120276118-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS PHARMACOPEIA INC. (US) 2012-11-01 — — US disclosed
US-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS PHARMACOPEIA INC. (US) 2012-09-13 — — US disclosed
US-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS PHARMACOPEIA INC. (US) 2012-09-13 — — US disclosed
US-8183252-B2 Heterocyclic aspartyl protease inhibitors SCHERING CORPORATION (US) 2012-05-22 — — US disclosed
US-8183252-B2 Heterocyclic aspartyl protease inhibitors SCHERING CORPORATION (US) 2012-05-22 — — US disclosed
US-20100292203-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS SCHERING CORPORATION 2010-11-18 — — US disclosed
US-20100292203-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS SCHERING CORPORATION 2010-11-18 — — US disclosed
US-7763609-B2 Use in treatment of cardiovascular diseases, cognitive and neurodegenerative diseases, inhibitors of Human Immunodeficiency Virus, plasmepsins, cathepsin D and protozoal enzymes; 4-imidazolidinone, 5-(3'-chloro[1,1'-biphenyl]-3-yl)-5-cyclopropyl-2-imino-3-(2,2,2-trifluoroethyl)-, for example SCHERING CORPORATION (US) 2010-07-27 — — US disclosed
US-7763609-B2 Use in treatment of cardiovascular diseases, cognitive and neurodegenerative diseases, inhibitors of Human Immunodeficiency Virus, plasmepsins, cathepsin D and protozoal enzymes; 4-imidazolidinone, 5-(3'-chloro[1,1'-biphenyl]-3-yl)-5-cyclopropyl-2-imino-3-(2,2,2-trifluoroethyl)-, for example SCHERING CORPORATION (US) 2010-07-27 — — US disclosed
US-20080200445-A1 Use in treatment of cardiovascular diseases, cognitive and neurodegenerative diseases, inhibitors of Human Immunodeficiency Virus, plasmepsins, cathepsin D and protozoal enzymes; 4-imidazolidinone, 5-(3'-chloro[1,1'-biphenyl]-3-yl)-5-cyclopropyl-2-imino-3-(2,2,2-trifluoroethyl)-, for example SCHERING CORPORATION & PHARMACOPEIA DRUG DISCOVERY, INC. 2008-08-21 — — US disclosed
US-20080200445-A1 Use in treatment of cardiovascular diseases, cognitive and neurodegenerative diseases, inhibitors of Human Immunodeficiency Virus, plasmepsins, cathepsin D and protozoal enzymes; 4-imidazolidinone, 5-(3'-chloro[1,1'-biphenyl]-3-yl)-5-cyclopropyl-2-imino-3-(2,2,2-trifluoroethyl)-, for example SCHERING CORPORATION & PHARMACOPEIA DRUG DISCOVERY, INC. 2008-08-21 — — 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 (4 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-20100292203-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS CHRM1, CHRM2, PRSS1 BACE1 8/4885ABCC9 2010/4885ABCC8 1959/4885
US-20120276118-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D BACE1 1/4885ABCC9 3340/4885ABCC8 2712/4885
US-20080200445-A1 Use in treatment of cardiovascular diseases, cognitive and neurodegenerative diseases, inhibitors of Human Immunodeficiency Virus, plasmepsins, cathepsin D and protozoal enzymes; 4-imidazolidinone, 5-(3'-chloro[1,1'-biphenyl]-3-yl)-5-cyclopropyl-2-imino-3-(2,2,2-trifluoroethyl)-, for example CTSZ, CTSL, PRSS1 BACE1 41/4885ABCC9 2788/4885ABCC8 2300/4885
US-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D BACE1 1/4885ABCC9 3340/4885ABCC8 2712/4885

“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.