SCHEMBL2058997

SCHEMBL2058997

CSc1cccc(SC)c1OCC(=O)[C@@H](C(N)c1ccccc1)[C@@H](O)C[C@H](C(=O)CC(C)CN1CCNC1=O)C(N)c1ccccc1

nearest known ligand 0.31

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
RET P07949 1/20 0.31
KDR P35968 1/20 0.31
PER2 O15055 1/20 0.30
ABCC3 O15438 1/20 0.30
ABCC4 O15439 1/20 0.30
ABCB11 O95342 1/20 0.30
PGR P06401 1/20 0.30
ABCB1 P08183 1/20 0.30
CYP3A4 P08684 1/20 0.30
ADORA3 P0DMS8 1/20 0.30
CHRM1 P11229 1/20 0.30
TBXA2R P21731 1/20 0.30
ADRA1A P35348 1/20 0.30
OPRM1 P35372 1/20 0.30
HTR2B P41595 1/20 0.30
KCNH2 Q12809 1/20 0.30
SCN5A Q14524 1/20 0.30
ABCG2 Q9UNQ0 1/20 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
SCHEMBL2058967 0.90 ABCC3 (0.38) RETKDRPER2ABCC3ABCC4
SCHEMBL6992841 0.87 ABCC3 (0.33) RETKDRPER2ABCC3ABCC4
SCHEMBL2059395 0.87 ABCC3 (0.33) RETKDRPER2ABCC3ABCC4
SCHEMBL2059382 0.86 ABCC3 (0.32) RETKDRPER2ABCC3ABCC4
SCHEMBL2059361 0.83 ABCC3 (0.31) ABCC3ABCC4ABCB11PGRABCB1
SCHEMBL2059526 0.79 MEN1 (0.35) PER2ABCC3ABCC4ABCB11PGR
SCHEMBL4948455 0.79 ABCC3 (0.32) ABCC3ABCC4ABCB11PGRABCB1
SCHEMBL2059529 0.79 ABCC3 (0.32) ABCC3ABCC4ABCB11PGRABCB1
SCHEMBL2059514 0.79 RET (0.32) RETKDRPER2
SCHEMBL2059426 0.78 RET (0.31) RETKDRPER2

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 8 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
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

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-20080139811-A1 RETROVIRAL PROTEASE INHIBITING COMPOUNDS SERPINB1, PREP, DNPEP RET 4340/4885KDR 4751/4885PER2 2607/4885
US-20020004503-A1 Retroviral protease inhibiting compounds SERPINB1, PREP, TMPRSS15 RET 4442/4885KDR 4797/4885PER2 2719/4885

“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.