Sugi Predict

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SCHEMBL7573064

SCHEMBL7573064

CN1C(=N)N[C@](C)(c2cccc(-c3cc(C#N)ccc3F)n2)CC1=O

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ BACE1 P56817 11/20 0.38
▸ GABRA1 P14867 1/20 0.34
▸ GABRG2 P18507 1/20 0.34
▸ GABRB3 P28472 1/20 0.34
▸ GABRA5 P31644 1/20 0.34
▸ GABRA3 P34903 1/20 0.34
▸ GABRA2 P47869 1/20 0.34
▸ GRM5 P41594 1/20 0.34
▸ BACE2 Q9Y5Z0 1/20 0.33
▸ PGR P06401 1/20 0.32
▸ CASP3 P42574 1/20 0.32
▸ MAP3K5 Q99683 1/20 0.32
▸ P2RX7 Q99572 1/20 0.32
▸ CTSD P07339 2/20 0.32
▸ SCN9A Q15858 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
SCHEMBL8202898 0.90 BACE1 (0.39) BACE1GABRA1GABRG2GABRB3GABRA5
SCHEMBL7543625 0.85 BACE1 (0.48) BACE1PGRCTSD
SCHEMBL14105845 0.85 BRD4 (0.35) BACE1
SCHEMBL12174207 0.85 BACE1 (0.48) BACE1PGRCTSD
SCHEMBL7538625 0.82 BACE1 (0.45) BACE1GABRA1GABRG2GABRB3GABRA5
SCHEMBL7536410 0.78 BACE1 (0.45) BACE1BACE2PGRCTSD
SCHEMBL7604707 0.78 BACE1 (0.35) BACE1GABRA1GABRG2GABRB3GABRA5
SCHEMBL8198191 0.78 PGR (0.38) BACE1PGR
SCHEMBL7603143 0.77 BACE1 (0.43) BACE1GABRA1GABRG2GABRB3GABRA5
SCHEMBL7548366 0.77 BACE1 (0.46) BACE1BACE2PGRCTSD

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 9 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

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-20100292203-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS CHRM1, CHRM2, PRSS1 BACE1 8/4885GABRA1 2966/4885GABRG2 3940/4885
US-20120276118-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D BACE1 1/4885GABRA1 4146/4885GABRG2 4717/4885
US-20120231017-A1 HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS BACE1, PRSS1, TMPRSS11D BACE1 1/4885GABRA1 4146/4885GABRG2 4717/4885

“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.