Sugi Predict

Sugi Predict / Compounds / SCHEMBL7561096

SCHEMBL7561096

SCHEMBL7561096

CN1C(=N)N[C@](C)(c2ccc3scc(-c4cnn(C)c4)c3c2)CC1=O

nearest known ligand 0.34

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ BRD4 O60885 1/20 0.34
▸ BACE1 P56817 5/20 0.33
▸ AURKB Q96GD4 2/20 0.33
▸ MAP3K7 O43318 1/20 0.33
▸ KDR P35968 1/20 0.33
▸ TAB1 Q15750 1/20 0.33
▸ CTSD P07339 1/20 0.33
▸ BTK Q06187 1/20 0.32
▸ CREBBP Q92793 5/20 0.31
▸ EPHX2 P34913 1/20 0.31
▸ PRKACA P17612 1/20 0.31
▸ PRKACG P22612 1/20 0.31
▸ PRKACB P22694 1/20 0.31
▸ ACVR1 Q04771 1/20 0.31
▸ AURKA O14965 1/20 0.30
▸ INCENP Q9NQS7 1/20 0.30
▸ TPX2 Q9ULW0 1/20 0.30
▸ GRM2 Q14416 1/20 0.30

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
SCHEMBL7576838 0.87 BACE1 (0.33) BACE1CTSD
SCHEMBL7549520 0.87 BACE1 (0.33) BACE1CTSD
SCHEMBL7559235 0.86 BACE1 (0.34) BACE1CTSD
SCHEMBL7550689 0.86 BACE1 (0.41) BACE1CTSD
SCHEMBL7574868 0.86 BACE1 (0.32) BACE1CTSD
SCHEMBL7547327 0.84 BACE1 (0.31) BACE1CTSD
SCHEMBL7574035 0.83 BACE1 (0.35) BACE1CTSD
SCHEMBL7543366 0.82 BACE1 (0.32) BACE1CTSD
SCHEMBL7572595 0.82 ALDH1A1 (0.33) BACE1CTSD
SCHEMBL8208029 0.81 CYP2A6 (0.39) BACE1CTSD

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 14 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
WO-2008103351-A2 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS SCHERING CORPORATION (US) 2008-08-28 — — WO 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 BRD4 2961/4885BACE1 8/4885AURKB 3182/4885
US-20120276118-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D BRD4 3219/4885BACE1 1/4885AURKB 2839/4885
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 BRD4 2638/4885BACE1 41/4885AURKB 2919/4885
US-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D BRD4 3219/4885BACE1 1/4885AURKB 2839/4885

“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.