SCHEMBL6296452

SCHEMBL6296452

COC(=O)c1ccc(N)c(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c1

nearest known ligand 0.74

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
AAK1 Q2M2I8 5/20 0.74
LNPEP Q9UIQ6 7/20 0.51
ERAP2 Q6P179 4/20 0.51
MAP1LC3B Q9GZQ8 1/20 0.47
MAP1LC3A Q9H492 1/20 0.47
CTSL P07711 1/20 0.46
CTSB P07858 1/20 0.46
CTSS P25774 1/20 0.46
CTSK P43235 1/20 0.46
REN P00797 1/20 0.45
HDAC1 Q13547 1/20 0.44
ERAP1 Q9NZ08 1/20 0.43
MMP1 P03956 1/20 0.43
MMP3 P08254 1/20 0.43
MMP7 P09237 1/20 0.43

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
SCHEMBL1206766 0.88 LNPEP (0.59) AAK1LNPEPERAP2CTSSCTSK
SCHEMBL1391452 0.86 AAK1 (0.53) AAK1LNPEPERAP2HDAC1
SCHEMBL1391454 0.86 AAK1 (0.53) AAK1LNPEPERAP2HDAC1
SCHEMBL19328184 0.85 AAK1 (1.00) AAK1MAP1LC3BMAP1LC3ACTSLCTSB
SCHEMBL17515973 0.85 AAK1 (1.00) AAK1MAP1LC3BMAP1LC3ACTSLCTSB
SCHEMBL30022338 0.82 AAK1 (0.73) AAK1MAP1LC3BMAP1LC3ACTSLCTSB
SCHEMBL12433335 0.76 AAK1 (0.54) AAK1LNPEPERAP2
SCHEMBL9490468 0.75 AAK1 (0.62) AAK1MAP1LC3BMAP1LC3ACTSLCTSB
SCHEMBL1479155 0.75 AAK1 (0.60) AAK1CTSLCTSSHDAC1
SCHEMBL1479930 0.75 AAK1 (0.78) AAK1CTSBCTSSCTSKHDAC1

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
US-6903128-B2 Non-peptidyl inhibitors of VLA-4 dependent cell binding useful in treating inflammatory, autoimmune, and respiratory diseases PFIZER INC (US) 2005-06-07 US disclosed
US-20040102496-A1 Non-peptidyl inhibitors of VLA-4 dependent cell binding useful in treating inflammatory, autoimmune, and respiratory diseases DUPLANTIER ALLEN J (US) 2004-05-27 US disclosed
US-6668527-B2 Antiinflamamtory agents; autoimmune disease PFIZER INC. 2003-12-30 US disclosed
US-6667331-B2 For example 3-(2-(1-(2-(3-Methoxy-4-(3-o-tolyl-ureido)-phenyl)-acetylamino )-3-methyl-butyl)-4,5-dihydro-oxazol-5-yl)-2-methyl-propionic acid PFIZER INC 2003-12-23 US disclosed
US-20030100585-A1 Non-peptidyl inhibitors of VLA-4 dependent cell binding useful in treating inflammatory, autoimmune, and respiratory diseases DUPLANTIER ALLEN J (US) 2003-05-29 US disclosed
US-20030004196-A1 Non-peptidyl inhibitors of VLA-4 dependent cell binding useful in treating inflammatory, autoimmune, and respiratory diseases DUPLANTIER ALLEN J (US) 2003-01-02 US disclosed
EP-1244656-A1 NON-PEPTIDYL INHIBITORS OF VLA-4 DEPENDENT CELL BINDING USEFUL IN TREATING INFLAMMATORY, AUTOIMMUNE, AND RESPIRATORY DISEASES Pfizer Products Inc. (US) 2002-10-02 EP disclosed
US-20020049236-A1 Non-peptidyl inhibitors of VLA-4 dependent cell binding useful in treating inflammatory, autoimmune, and respiratory diseases PFIZER INC. 2002-04-25 US disclosed
WO-2001051487-A1 NON-PEPTIDYL INHIBITORS OF VLA-4 DEPENDENT CELL BINDING USEFUL IN TREATING INFLAMMATORY, AUTOIMMUNE, AND RESPIRATORY DISEASES PFIZER PRODUCTS INC. (US) 2001-07-19 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-20030004196-A1 Non-peptidyl inhibitors of VLA-4 dependent cell binding useful in treating inflammatory, autoimmune, and respiratory diseases VCAM1, SELPLG, CCR10 AAK1 3783/4885LNPEP 889/4885ERAP2 3583/4885
US-20040102496-A1 Non-peptidyl inhibitors of VLA-4 dependent cell binding useful in treating inflammatory, autoimmune, and respiratory diseases VCAM1, SELPLG, VSIG8 AAK1 3790/4885LNPEP 937/4885ERAP2 3667/4885
US-20020049236-A1 Non-peptidyl inhibitors of VLA-4 dependent cell binding useful in treating inflammatory, autoimmune, and respiratory diseases VCAM1, CCR10, SELPLG AAK1 3548/4885LNPEP 960/4885ERAP2 3842/4885
US-20030100585-A1 Non-peptidyl inhibitors of VLA-4 dependent cell binding useful in treating inflammatory, autoimmune, and respiratory diseases VCAM1, SELP, SELPLG AAK1 2778/4885LNPEP 175/4885ERAP2 1890/4885

“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.