Sugi Predict

Sugi Predict / Compounds / SCHEMBL4440426

SCHEMBL4440426

SCHEMBL4440426

CC1(c2cccc(-c3cccnc3)c2)NC(=N)N(Cc2cccc(N3CCCCS3(=O)=O)c2)C1=O

nearest known ligand 0.36

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ PIK3C3 Q8NEB9 1/20 0.36
▸ BACE1 P56817 11/20 0.35
▸ POLB P06746 1/20 0.35
▸ BACE2 Q9Y5Z0 2/20 0.35
▸ HCRTR1 O43613 3/20 0.34
▸ HCRTR2 O43614 3/20 0.34
▸ MMP2 P08253 1/20 0.34
▸ MMP3 P08254 1/20 0.34
▸ MMP9 P14780 1/20 0.34
▸ MMP8 P22894 1/20 0.34
▸ MMP14 P50281 1/20 0.34
▸ MMP17 Q9ULZ9 1/20 0.34
▸ USP30 Q70CQ3 1/20 0.34
▸ CTSD P07339 1/20 0.34
▸ CTSE P14091 1/20 0.34
▸ CALCA P06881 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
SCHEMBL4440424 0.92 BACE1 (0.35) BACE1BACE2HCRTR1HCRTR2MMP2
SCHEMBL2962099 0.87 MEN1 (0.43) BACE1POLB
SCHEMBL7549879 0.87 CDK1 (0.40) POLB
SCHEMBL2962097 0.80 MEN1 (0.42) BACE1BACE2
SCHEMBL13558717 0.79 HCRTR1 (0.37) PIK3C3POLBHCRTR1HCRTR2USP30
SCHEMBL7562630 0.75 TLR8 (0.40) BACE1BACE2CTSD
SCHEMBL7570252 0.72 BACE1 (0.43) BACE1HCRTR1HCRTR2MMP2MMP3
SCHEMBL7536926 0.71 BACE1 (0.53) BACE1BACE2MMP2MMP3MMP9
SCHEMBL7532513 0.69 BRD4 (0.42) BACE1BACE2CTSDCTSE
SCHEMBL12174200 0.67 BACE1 (0.41) BACE1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
EP-2097387-A2 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS SCHERING CORPORATION (US) 2009-09-09 — — EP disclosed
WO-2008103351-A2 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS SCHERING CORPORATION (US) 2008-08-28 — — WO 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 PIK3C3 4169/4885BACE1 8/4885POLB 2893/4885
US-20120276118-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D PIK3C3 3888/4885BACE1 1/4885POLB 2976/4885
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 PIK3C3 4134/4885BACE1 41/4885POLB 1666/4885
US-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D PIK3C3 3888/4885BACE1 1/4885POLB 2976/4885

“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.