Sugi Predict

Sugi Predict / Compounds / SCHEMBL7557710

SCHEMBL7557710

SCHEMBL7557710

CN1C(=N)N[C@](C)(C2CCCN(Cc3cccc(C#N)c3)C2)CC1=O

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ PDE2A O00408 1/20 0.44
▸ CHRM3 P20309 1/20 0.43
▸ ROCK2 O75116 3/20 0.41
▸ DPP4 P27487 2/20 0.40
▸ DRD4 P21917 1/20 0.40
▸ DRD3 P35462 5/20 0.39
▸ DRD2 P14416 4/20 0.39
▸ CYP2D6 P10635 1/20 0.39
▸ TSHR P16473 1/20 0.39
▸ NFKB1 P19838 1/20 0.39
▸ CASP1 P29466 1/20 0.39
▸ MLNR O43193 1/20 0.39
▸ CLPP Q16740 1/20 0.39
▸ NPSR1 Q6W5P4 1/20 0.39
▸ TACR1 P25103 1/20 0.38

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
SCHEMBL8412403 0.87 CHRM2 (0.43) PDE2ACHRM3ROCK2DRD4DRD3
SCHEMBL7558992 0.86 MEN1 (0.42) CHRM3ROCK2DRD4DRD3DRD2
SCHEMBL7575440 0.86 KDM4E (0.46) PDE2ACHRM3ROCK2CYP2D6
SCHEMBL14105235 0.86 CHRM3 (0.40) CHRM3ROCK2
SCHEMBL7565956 0.86 CHRM3 (0.44) CHRM3CYP2D6
SCHEMBL7561187 0.86 BACE1 (0.39) PDE2ACHRM3DRD4DRD2CYP2D6
SCHEMBL7553662 0.85 KMT2A (0.49) PDE2ACHRM3TACR1
SCHEMBL7566445 0.84 NOTUM (0.43) DRD3DRD2CYP2D6TSHRNFKB1
SCHEMBL7553044 0.83 KDM4E (0.49) DRD3DRD2
SCHEMBL7601159 0.83 POLB (0.46) PDE2A

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 PDE2A 3544/4885CHRM3 11/4885ROCK2 1875/4885
US-20120276118-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D PDE2A 1910/4885CHRM3 41/4885ROCK2 2424/4885
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 PDE2A 4536/4885CHRM3 1424/4885ROCK2 1058/4885
US-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D PDE2A 1910/4885CHRM3 41/4885ROCK2 2424/4885

“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.