SCHEMBL2059396

SCHEMBL2059396

CC(C)[C@H](C[C@H](O)[C@@H](N)Cc1ccccc1)NC(=O)OC(C)(C)C

nearest known ligand 0.58

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
KLK5 Q9Y337 3/20 0.58
PSEN1 P49768 3/20 0.52
PSEN2 P49810 3/20 0.52
APH1B Q8WW43 3/20 0.52
NCSTN Q92542 3/20 0.52
APH1A Q96BI3 3/20 0.52
PSENEN Q9NZ42 3/20 0.52
APP P05067 1/20 0.52
ATM Q13315 1/20 0.51
CTSS P25774 2/20 0.49
CTSL P07711 1/20 0.49
CTSB P07858 1/20 0.49
CTSK P43235 1/20 0.49
REN P00797 3/20 0.48
ACE P12821 1/20 0.47
CA1 P00915 1/20 0.47
CA2 P00918 1/20 0.47
CA7 P43166 1/20 0.47

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
SCHEMBL720790 0.87 KLK5 (0.62) KLK5PSEN1PSEN2APH1BNCSTN
SCHEMBL8909987 0.87 ATM (0.61) KLK5PSEN1PSEN2APH1BNCSTN
SCHEMBL31506428 0.87 ATM (0.61) KLK5PSEN1PSEN2APH1BNCSTN
SCHEMBL7347831 0.87 ATM (0.61) KLK5PSEN1PSEN2APH1BNCSTN
SCHEMBL5541452 0.87 ATM (0.61) KLK5PSEN1PSEN2APH1BNCSTN
SCHEMBL2059435 0.87 ATM (0.61) KLK5PSEN1PSEN2APH1BNCSTN
SCHEMBL8910000 0.87 ATM (0.61) KLK5PSEN1PSEN2APH1BNCSTN
SCHEMBL22305235 0.87 ATM (0.61) KLK5PSEN1PSEN2APH1BNCSTN
SCHEMBL5838739 0.86 ATM (0.55) KLK5PSEN1PSEN2APH1BNCSTN
SCHEMBL7308748 0.85 KLK5 (0.58) KLK5PSEN1PSEN2APH1BNCSTN

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7968707-B2 Reacting an amino, hydroxy substituted amide with a heterocyclic substituted carboxylic acid to produce (2S,3S,5S)-2-(2,6-Dimethylphenoxyacetyl) amino-3-hydroxy-5-[2S-1-imidazolidin-2-onyl)-3-methyl-butanoyl] amino-1,6-diphenylhexane; inhibitors of HIV infection ABBOTT LABORATORIES (US) 2011-06-28 US disclosed
US-20080139811-A1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS ABBVIE INC. 2008-06-12 US disclosed
US-7279582-B2 Retroviral protease inhibiting compounds ABBOTT LABORATORIES (US) 2007-10-09 US disclosed
US-20030100755-A1 Retroviral protease inhibiting compounds ABBVIE INC. 2003-05-29 US disclosed
EP-1295874-A2 Retroviral protease inhibiting compounds Abbott Laboratories (US) 2003-03-26 EP disclosed
US-6472529-B2 VIRICIDES ABBOTT LABORATORIES 2002-10-29 US disclosed
EP-0882024-B1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS ABBOTT LAB (US) 2002-02-06 EP disclosed
US-20020004503-A1 Retroviral protease inhibiting compounds ABBVIE INC. 2002-01-10 US disclosed
EP-1170289-A2 Retroviral protease inhibiting compounds Abbott Laboratories (US) 2002-01-09 EP disclosed
US-6313296-B1 2-PYRROLIDINONE-1-ACETIC ACID DERIVATIVES; VIRICIDES FOR HUMAN IMMUNODEFICIENCY VIRUS (HIV); ACQUIRED IMMUNE DEFICIENCY SYNDROME (AIDS) TREATMENT ABBOTT LABORATORIES 2001-11-06 US disclosed
US-6284767-B1 AIDS; MIXTURE WITH ENZYME INHIBITOR ABBOTT LABORATORIES 2001-09-04 US disclosed
US-5914332-A NOVEL COMPOUNDS FOR USE AS HIV PROTEASE INHIBITORS IN TREATING HIV AND AIDS ABBOTT LABORATORIES (US) 1999-06-22 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-20080139811-A1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS SERPINB1, PREP, DNPEP KLK5 1415/4885PSEN1 324/4885PSEN2 667/4885
US-20030100755-A1 Retroviral protease inhibiting compounds SERPINB1, PREP, TMPRSS15 KLK5 1558/4885PSEN1 211/4885PSEN2 688/4885
US-20020004503-A1 Retroviral protease inhibiting compounds SERPINB1, PREP, TMPRSS15 KLK5 1558/4885PSEN1 211/4885PSEN2 688/4885

“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.