Sugi Predict

Sugi Predict / Compounds / SCHEMBL4549230

SCHEMBL4549230

SCHEMBL4549230

C#Cc1cccc(-c2cc([C@]3(C)CC(=O)N(C)C(=N)N3)ccn2)c1

nearest known ligand 0.39

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ BACE1 P56817 14/20 0.39
▸ GABRA1 P14867 1/20 0.33
▸ GABRG2 P18507 1/20 0.33
▸ GABRB3 P28472 1/20 0.33
▸ GABRA5 P31644 1/20 0.33
▸ GABRA3 P34903 1/20 0.33
▸ GABRA2 P47869 1/20 0.33
▸ GABRB2 P47870 1/20 0.33
▸ ASIC3 Q9UHC3 2/20 0.31
▸ BUB1 O43683 1/20 0.31
▸ MAP3K14 Q99558 1/20 0.31
▸ CTSD P07339 3/20 0.30
▸ CCNA2 P20248 1/20 0.30
▸ CDK2 P24941 1/20 0.30
▸ FLT3 P36888 1/20 0.30
▸ CCNA1 P78396 1/20 0.30
▸ BACE2 Q9Y5Z0 3/20 0.30

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
SCHEMBL7538440 0.90 BACE1 (0.49) BACE1CTSDBACE2
SCHEMBL12409800 0.90 BACE1 (0.49) BACE1CTSDBACE2
SCHEMBL4549228 0.90 BACE1 (0.38) BACE1ASIC3MAP3K14CTSDBACE2
SCHEMBL8437193 0.86 CYP2A6 (0.36) BACE1CCNA2CDK2FLT3CCNA1
SCHEMBL8433127 0.85 MAPKAPK2 (0.39) BACE1GABRA1GABRB2CDK2
SCHEMBL13407696 0.85 MAPKAPK2 (0.39) BACE1
SCHEMBL7539812 0.85 MAPKAPK2 (0.39) BACE1
SCHEMBL4549227 0.84 BACE1 (0.40) BACE1GABRA1GABRG2GABRB3GABRA5
SCHEMBL7543537 0.83 BACE1 (0.48) BACE1CTSDBACE2
SCHEMBL4549159 0.82 BACE1 (0.40) BACE1GABRA1GABRG2GABRB3GABRA5

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
EP-2644600-B1 Heterocyclic aspartyl protease inhibitors MERCK SHARP & DOHME (US) 2017-01-11 — — EP disclosed
US-8629155-B2 Aspartyl protease inhibitors MERCK SHARP & DOHME, CORP. (US) 2014-01-14 — — US disclosed
US-8629155-B2 Aspartyl protease inhibitors MERCK SHARP & DOHME, CORP. (US) 2014-01-14 — — US disclosed
EP-2644600-A1 Heterocyclic aspartyl protease inhibitors Merck Sharp & Dohme Corp. (US) 2013-10-02 — — EP disclosed
US-20120232064-A1 ASPARTYL PROTEASE INHIBITORS SCHERING CORPORATION (US) 2012-09-13 — — US disclosed
US-8168641-B2 Aspartyl protease inhibitors SCHERING CORPORATION (US) 2012-05-01 — — US disclosed
US-8168641-B2 Aspartyl protease inhibitors SCHERING CORPORATION (US) 2012-05-01 — — US disclosed
US-20070287692-A1 ASPARTYL PROTEASE INHIBITORS MERCK SHARP & DOHME LLC 2007-12-13 — — US disclosed
US-20070287692-A1 ASPARTYL PROTEASE INHIBITORS MERCK SHARP & DOHME LLC 2007-12-13 — — 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 (2 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-20120232064-A1 ASPARTYL PROTEASE INHIBITORS CHRM1, CHRM2, BACE1 BACE1 3/4885GABRA1 3054/4885GABRG2 4167/4885
US-20070287692-A1 ASPARTYL PROTEASE INHIBITORS CHRM1, CHRM2, BACE1 BACE1 3/4885GABRA1 3054/4885GABRG2 4167/4885

“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.