SCHEMBL5632632

SCHEMBL5632632

Cn1cncc1CC(NC(=O)CC#N)C(=O)O

nearest known ligand 0.38

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ACE2 Q9BYF1 4/20 0.38
ACE P12821 3/20 0.38
FNTA P49354 4/20 0.37
FNTB P49356 4/20 0.37
MCL1 Q07820 2/20 0.36
MME P08473 1/20 0.36
CAPN1 P07384 1/20 0.35
PGGT1B P53609 1/20 0.34
CTSL P07711 2/20 0.33
CTSS P25774 2/20 0.33
PIN1 Q13526 1/20 0.33
CTSB P07858 1/20 0.33
CTSV O60911 1/20 0.33
CTSK P43235 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
SCHEMBL4600447 1.00 ACE2 (0.38) ACE2ACEFNTAFNTBMCL1
SCHEMBL14602509 0.85 ACACB (0.43) FNTAFNTBMCL1PGGT1B
SCHEMBL5598931 0.83 SLC15A2 (0.41) ACE2ACEFNTAFNTBCAPN1
SCHEMBL8824843 0.81 KDM4E (0.41) ACE2ACEFNTAFNTBCAPN1
SCHEMBL8824831 0.81 KDM4E (0.41) ACE2ACEFNTAFNTBCAPN1
Anserine SCHEMBL2771107 0.81 FNTA (0.39) ACE2ACEFNTAFNTBCAPN1
Anserine SCHEMBL34255 0.81 FNTA (0.39) ACE2ACEFNTAFNTBCAPN1
Anserine SCHEMBL2685222 0.80 FNTA (0.39) ACE2ACEFNTAFNTBCAPN1
Anserine SCHEMBL6060539 0.80 FNTA (0.39) ACE2ACEFNTAFNTBCAPN1
SCHEMBL634586 0.79 ITGA4 (0.45) ACE2ACEFNTAFNTBMME

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-7164028-B2 Method for preparing β-alaninamides LONZA AG (CH) 2007-01-16 US disclosed
US-20050192354-A1 Method for preparing beta-alaninamides HILDBRAND STEFAN (CH) 2005-09-01 US disclosed
US-6878829-B2 Method for producing β-alaninamides LONZA AG (CH) 2005-04-12 US disclosed
US-20030105335-A1 Method for producing beta-alaninamides LONZA AG (CH) 2003-06-05 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-20030105335-A1 Method for producing beta-alaninamides AHCY, AAAS, ARGLU1 ACE2 392/4885ACE 450/4885FNTA 1508/4885
US-20050192354-A1 Method for preparing beta-alaninamides AAAS, ASPH, BCAT2 ACE2 512/4885ACE 262/4885FNTA 475/4885

“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.