Sugi Predict

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SCHEMBL8201969

SCHEMBL8201969

CN1C(=N)N[C@](C)(c2cc(-c3cccc(Br)c3)nn2C)CC1=O

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PARP1 P09874 1/20 0.36
▸ NPC1 O15118 3/20 0.34
▸ RAB9A P51151 3/20 0.34
▸ HCRTR1 O43613 1/20 0.34
▸ CASP3 P42574 1/20 0.34
▸ SENP8 Q96LD8 1/20 0.34
▸ SENP7 Q9BQF6 1/20 0.34
▸ SENP6 Q9GZR1 1/20 0.34
▸ BACE1 P56817 4/20 0.34
▸ RAD51 Q06609 1/20 0.33
▸ RXFP1 Q9HBX9 2/20 0.33
▸ SMN1; SMN2 Q16637 2/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ PGR P06401 1/20 0.33
▸ TDP1 Q9NUW8 1/20 0.32
▸ CA1 P00915 1/20 0.32
▸ CA2 P00918 1/20 0.32
▸ IDO1 P14902 1/20 0.32
▸ METAP2 P50579 1/20 0.32
▸ PDE4B Q07343 1/20 0.32

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
SCHEMBL4556676 0.88 PGR (0.36) NPC1RAB9ACASP3SENP8SENP7
SCHEMBL7565190 0.88 DDB1 (0.41) BACE1DDB1CRBN
SCHEMBL7583844 0.85 BACE1 (0.37) BACE1IDO1DDB1CRBN
SCHEMBL7547101 0.85 BACE1 (0.37) BACE1KDM4ETDP1IDO1MEN1
SCHEMBL4549159 0.85 BACE1 (0.40) BACE1PGRDDB1CRBN
SCHEMBL2968793 0.85 BACE1 (0.51) BACE1PGR
SCHEMBL2968791 0.85 BACE1 (0.51) BACE1PGR
SCHEMBL4549169 0.84 BACE1 (0.39) BACE1
SCHEMBL7567315 0.83 DDB1 (0.33) BACE1SMN1; SMN2PGRCA1CA2
SCHEMBL7544553 0.83 BACE1 (0.40) BACE1SMN1; SMN2KDM4ETDP1MEN1

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 12 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-20120231018-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-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS PHARMACOPEIA INC. (US) 2012-09-13 — — 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 (5 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 PARP1 3208/4885NPC1 797/4885RAB9A 2824/4885
US-20120276118-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D PARP1 2790/4885NPC1 649/4885RAB9A 3578/4885
US-20120231018-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D PARP1 2790/4885NPC1 649/4885RAB9A 3578/4885
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 PARP1 2517/4885NPC1 244/4885RAB9A 1135/4885
US-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D PARP1 2790/4885NPC1 649/4885RAB9A 3578/4885

“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.