Sugi Predict

Sugi Predict / Compounds / SCHEMBL8412304

SCHEMBL8412304

SCHEMBL8412304

CN1C(=N)N[C@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)cs2)[C@@H](c2ccc(C3(N)CC3)cc2)C1=O

nearest known ligand 0.35

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ BACE1 P56817 18/20 0.35
▸ CYP3A4 P08684 5/20 0.33
▸ PGR P06401 1/20 0.33
▸ CYP2D6 P10635 2/20 0.32
▸ CYP2C9 P11712 1/20 0.31

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
SCHEMBL8215125 0.91 BACE1 (0.34) BACE1CYP3A4PGRCYP2D6
SCHEMBL13054336 0.91 BACE1 (0.34) BACE1CYP3A4PGRCYP2D6
SCHEMBL8203445 0.89 BACE1 (0.35) BACE1CYP3A4PGRCYP2D6CYP2C9
SCHEMBL7561207 0.89 BACE1 (0.35) BACE1CYP3A4PGRCYP2D6CYP2C9
SCHEMBL13054182 0.89 BACE1 (0.35) BACE1CYP3A4PGRCYP2D6CYP2C9
SCHEMBL7553167 0.87 BACE1 (0.33) BACE1CYP3A4PGRCYP2D6
SCHEMBL12191289 0.87 BACE1 (0.33) BACE1CYP3A4PGRCYP2D6
SCHEMBL7554029 0.85 BACE1 (0.33) BACE1CYP3A4PGR
SCHEMBL13054442 0.85 BACE1 (0.33) BACE1CYP3A4PGR
SCHEMBL13558900 0.85 BACE1 (0.34) BACE1CYP3A4

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 4 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-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS PHARMACOPEIA INC. (US) 2012-09-13 — — 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 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-20120276118-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D BACE1 1/4885CYP3A4 871/4885PGR 2640/4885
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 41/4885CYP3A4 1835/4885PGR 2750/4885
US-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D BACE1 1/4885CYP3A4 871/4885PGR 2640/4885

“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.