Sugi Predict

Sugi Predict / Compounds / SCHEMBL2059446

SCHEMBL2059446

SCHEMBL2059446

Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)CC(C)(C)CN1CCNC1=O

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 4/20 0.63
▸ ABCC3 O15438 1/20 0.63
▸ ABCC4 O15439 1/20 0.63
▸ ABCB11 O95342 1/20 0.63
▸ PGR P06401 1/20 0.63
▸ ABCB1 P08183 1/20 0.63
▸ ADORA3 P0DMS8 1/20 0.63
▸ CHRM1 P11229 1/20 0.63
▸ TBXA2R P21731 1/20 0.63
▸ ADRA1A P35348 1/20 0.63
▸ OPRM1 P35372 1/20 0.63
▸ HTR2B P41595 1/20 0.63
▸ KCNH2 Q12809 1/20 0.63
▸ SCN5A Q14524 1/20 0.63
▸ ABCG2 Q9UNQ0 1/20 0.63
▸ CTSD P07339 5/20 0.40
▸ KMT2A Q03164 1/20 0.38
▸ CA2 P00918 1/20 0.36
▸ TP53 P04637 1/20 0.35
▸ POLB P06746 1/20 0.35

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
SCHEMBL5372614 0.86 CYP3A4 (0.66) CYP3A4ABCC3ABCC4ABCB11PGR
SCHEMBL22289478 0.85 CYP3A4 (0.74) CYP3A4ABCC3ABCC4ABCB11PGR
SCHEMBL22289479 0.85 CYP3A4 (0.74) CYP3A4ABCC3ABCC4ABCB11PGR
SCHEMBL2059444 0.84 CYP3A4 (0.75) CYP3A4ABCC3ABCC4ABCB11PGR
SCHEMBL30261823 0.82 ABCC3 (0.65) CYP3A4ABCC3ABCC4ABCB11PGR
SCHEMBL5373963 0.82 CYP3A4 (0.44) CYP3A4ABCC3ABCC4ABCB11PGR
SCHEMBL2058974 0.81 CYP3A4 (0.62) CYP3A4ABCC3ABCC4ABCB11PGR
SCHEMBL5372609 0.80 CYP3A4 (0.91) CYP3A4ABCC3ABCC4ABCB11PGR
SCHEMBL5365255 0.80 CYP3A4 (0.59) CYP3A4ABCC3ABCC4ABCB11PGR
SCHEMBL5416267 0.80 CYP3A4 (0.61) CYP3A4ABCC3ABCC4ABCB11PGR

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 21 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20030100755-A1 Retroviral protease inhibiting compounds ABBVIE INC. 2003-05-29 — — US claimed
EP-0882024-B1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS ABBOTT LAB (US) 2002-02-06 — — EP claimed
US-20020004503-A1 Retroviral protease inhibiting compounds ABBVIE INC. 2002-01-10 — — US claimed
EP-0882024-A1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS Abbott Laboratories (US) 1998-12-09 — — EP claimed
WO-1997021685-A1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS ABBOTT LABORATORIES (US) 1997-06-19 — — WO claimed
US-20130317040-A1 METHODS FOR TREATING SYSTEMIC LUPUS ERYTHEMATOSUS USING HIV PROTEASE INHIBITORS THE FEINSTEIN INSTITUTE OF MEDICAL RESEARCH (US) 2013-11-28 — — US disclosed
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
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-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
EP-0882024-A1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS Abbott Laboratories (US) 1998-12-09 — — EP disclosed
EP-0876353-A1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS Abbott Laboratories (US) 1998-11-11 — — EP disclosed
WO-1997021683-A1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS ABBOTT LABORATORIES (US) 1997-06-19 — — WO disclosed
WO-1997021685-A1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS ABBOTT LABORATORIES (US) 1997-06-19 — — WO 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 (4 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 CYP3A4 1729/4885ABCC3 2435/4885ABCC4 2661/4885
US-20030100755-A1 Retroviral protease inhibiting compounds SERPINB1, PREP, TMPRSS15 CYP3A4 1600/4885ABCC3 2311/4885ABCC4 2547/4885
US-20020004503-A1 Retroviral protease inhibiting compounds SERPINB1, PREP, TMPRSS15 CYP3A4 1600/4885ABCC3 2311/4885ABCC4 2547/4885
US-20130317040-A1 METHODS FOR TREATING SYSTEMIC LUPUS ERYTHEMATOSUS USING HIV PROTEASE INHIBITORS SSB, PREP, SERPINB1 CYP3A4 988/4885ABCC3 1571/4885ABCC4 2088/4885

“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.